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74815-57-9 molecular structure
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(2S)-2-{2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[2-(2-{2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]formamido}-3-methylbutanamido]-3-hydroxypropanamido]-3-methylbutanamido]acetamido}acetamido)acetamido]-3-hydroxybutanamido]-3-methylbutanamido]-4-methylpentanamido]propanamido]hexanamido]-4-(methylsulfanyl)butanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido]acetamido}-N-[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]butanediamide

ChemBase ID: 131989
Molecular Formular: C126H198N38O31S2
Molecular Mass: 2805.28632
Monoisotopic Mass: 2803.45266375
SMILES and InChIs

SMILES:
C[C@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)O
Canonical SMILES:
NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCSC)CC(C)C)Cc1nc[nH]c1)C(C)C)C)Cc1c[nH]c2c1cccc2)Cc1nc[nH]c1)CC(=O)N)CCCNC(=N)N)Cc1ccc(cc1)O)CCSC)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](O)C)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C)CO)CC(C)C)C
InChI:
InChI=1S/C126H198N38O31S2/c1-62(2)44-83(155-121(191)102(67(11)12)162-123(193)103(71(16)166)158-98(173)56-138-94(169)54-137-95(170)55-140-120(190)100(65(7)8)160-116(186)90(59-165)157-122(192)101(66(9)10)161-118(188)92-31-24-40-163(92)124(194)68(13)128)110(180)144-69(14)105(175)149-81(28-21-22-38-127)108(178)150-82(37-43-197-18)109(179)156-89(46-72-32-34-76(167)35-33-72)125(195)164-41-25-30-91(164)117(187)151-80(29-23-39-135-126(131)132)107(177)139-57-96(171)147-88(50-93(129)168)115(185)154-87(49-75-53-134-61-143-75)114(184)153-85(47-73-51-136-78-27-20-19-26-77(73)78)111(181)145-70(15)106(176)159-99(64(5)6)119(189)141-58-97(172)146-86(48-74-52-133-60-142-74)113(183)152-84(45-63(3)4)112(182)148-79(104(130)174)36-42-196-17/h19-20,26-27,32-35,51-53,60-71,79-92,99-103,136,165-167H,21-25,28-31,36-50,54-59,127-128H2,1-18H3,(H2,129,168)(H2,130,174)(H,133,142)(H,134,143)(H,137,170)(H,138,169)(H,139,177)(H,140,190)(H,141,189)(H,144,180)(H,145,181)(H,146,172)(H,147,171)(H,148,182)(H,149,175)(H,150,178)(H,151,187)(H,152,183)(H,153,184)(H,154,185)(H,155,191)(H,156,179)(H,157,192)(H,158,173)(H,159,176)(H,160,186)(H,161,188)(H,162,193)(H4,131,132,135)/t68-,69-,70-,71+,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,99-,100-,101-,102-,103-/m0/s1
InChIKey:
GLCDCQPXUJKYKQ-GZDVRPNBSA-N

Cite this record

CBID:131989 http://www.chembase.cn/molecule-131989.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[2-(2-{2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]formamido}-3-methylbutanamido]-3-hydroxypropanamido]-3-methylbutanamido]acetamido}acetamido)acetamido]-3-hydroxybutanamido]-3-methylbutanamido]-4-methylpentanamido]propanamido]hexanamido]-4-(methylsulfanyl)butanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido]acetamido}-N-[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]butanediamide
IUPAC Traditional name
(2S)-2-{2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[2-(2-{2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]formamido}-3-methylbutanamido]-3-hydroxypropanamido]-3-methylbutanamido]acetamido}acetamido)acetamido]-3-hydroxybutanamido]-3-methylbutanamido]-4-methylpentanamido]propanamido]hexanamido]-4-(methylsulfanyl)butanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido]acetamido}-N-[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]butanediamide
Synonyms
GRP
Gastrin Releasing Peptide porcine
CAS Number
74815-57-9
MDL Number
MFCD00133361
PubChem SID
162226266
PubChem CID
71308506

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 71308506 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.439747  H Acceptors 38 
H Donor 37  LogD (pH = 5.5) -21.647053 
LogD (pH = 7.4) -17.797462  Log P -12.715839 
Molar Refractivity 724.8668 cm3 Polarizability 280.31256 Å3
Polar Surface Area 1072.98 Å2 Rotatable Bonds 85 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - G1388 external link
Amino Acid Sequence
Ala-Pro-Val-Ser-Val-Gly-Gly-Gly-Thr-Val-Leu-Ala-Lys-Met-Tyr-Pro-Arg-Gly-Asn-His-Trp-Ala-Val-Gly-His-Leu-Met-NH2
Sigma Aldrich - G1649 external link
Amino Acid Sequence
Ala-Pro-Val-Ser-Val-Gly-Gly-Gly-Thr-Val-Leu-Ala-Lys-Met-Tyr-Pro-Arg-Gly-Asn-His-Trp-Ala-Val-Gly-His-Leu-Met-NH2
Linkage
Mammalian equivalent of bombesin that is found in the central nervous system and gastrointestinal tract. It inhibits food intake. It is produced by and is mitogenic for several tumor cell lines.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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