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132293-87-9 molecular structure
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(4S)-4-{[(2S)-1-[(2S)-2-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-3-methylbutyl]carbamoyl}butyl]carbamoyl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl}-2-phenylethyl]carbamoyl}pyrrolidin-1-yl]-4-carbamoyl-1-oxobutan-2-yl]carbamoyl}-3-carbamoylpropyl]carbamoyl}pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl}-4-[(2S)-3-carboxy-2-{2-[(2S)-2-[(2S)-3-carboxy-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanamido]-3-hydroxypropanamido]acetamido}propanamido]butanoic acid

ChemBase ID: 134218
Molecular Formular: C85H121N23O26
Molecular Mass: 1881.00874
Monoisotopic Mass: 1879.88531111
SMILES and InChIs

SMILES:
CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCC(=O)N1
Canonical SMILES:
OC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CC(C)C)CCCNC(=N)N)C(C)C)Cc1ccccc1)CCC(=O)N)CCC(=O)N)Cc1c[nH]c2c1cccc2)CCC(=O)O)CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)N1)CC(=O)O
InChI:
InChI=1S/C85H121N23O26/c1-42(2)34-53(70(88)120)100-72(122)48(18-10-30-91-85(89)90)97-80(130)61-21-13-33-108(61)84(134)69(43(3)4)105-78(128)54(35-44-14-6-5-7-15-44)102-81(131)60-20-11-31-106(60)82(132)52(23-27-63(87)111)99-74(124)50(22-26-62(86)110)98-79(129)59-19-12-32-107(59)83(133)57(36-45-39-92-47-17-9-8-16-46(45)47)103-75(125)51(25-29-66(114)115)96-76(126)55(37-67(116)117)95-65(113)40-93-71(121)58(41-109)104-77(127)56(38-68(118)119)101-73(123)49-24-28-64(112)94-49/h5-9,14-17,39,42-43,48-61,69,92,109H,10-13,18-38,40-41H2,1-4H3,(H2,86,110)(H2,87,111)(H2,88,120)(H,93,121)(H,94,112)(H,95,113)(H,96,126)(H,97,130)(H,98,129)(H,99,124)(H,100,122)(H,101,123)(H,102,131)(H,103,125)(H,104,127)(H,105,128)(H,114,115)(H,116,117)(H,118,119)(H4,89,90,91)/t48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,69-/m0/s1
InChIKey:
YDWOSJDFVOFKIC-ICOVXKSRSA-N

Cite this record

CBID:134218 http://www.chembase.cn/molecule-134218.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4S)-4-{[(2S)-1-[(2S)-2-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-3-methylbutyl]carbamoyl}butyl]carbamoyl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl}-2-phenylethyl]carbamoyl}pyrrolidin-1-yl]-4-carbamoyl-1-oxobutan-2-yl]carbamoyl}-3-carbamoylpropyl]carbamoyl}pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl}-4-[(2S)-3-carboxy-2-{2-[(2S)-2-[(2S)-3-carboxy-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanamido]-3-hydroxypropanamido]acetamido}propanamido]butanoic acid
IUPAC Traditional name
(4S)-4-{[(2S)-1-[(2S)-2-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-3-methylbutyl]carbamoyl}butyl]carbamoyl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl}-2-phenylethyl]carbamoyl}pyrrolidin-1-yl]-4-carbamoyl-1-oxobutan-2-yl]carbamoyl}-3-carbamoylpropyl]carbamoyl}pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl}-4-[(2S)-3-carboxy-2-{2-[(2S)-2-[(2S)-3-carboxy-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanamido]-3-hydroxypropanamido]acetamido}propanamido]butanoic acid
Synonyms
pGlu-Asp-Ser-Gly-Asp-Glu-Trp-Pro-Gln-Gln-Pro-Phe-Val-Pro-Arg-Leu-NH2
Locustapyrokinin from Locusta migratoria
CAS Number
132293-87-9
MDL Number
MFCD00214213
PubChem SID
162228495
PubChem CID
16131383

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 16131383 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0805638  H Acceptors 29 
H Donor 24  LogD (pH = 5.5) -14.798969 
LogD (pH = 7.4) -17.998032  Log P -11.813712 
Molar Refractivity 473.994 cm3 Polarizability 181.87665 Å3
Polar Surface Area 778.32 Å2 Rotatable Bonds 53 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product 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
Purity
≥97% (HPLC) expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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