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108437-89-4 molecular structure
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(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-5-carbamimidamido-2-[(2S)-4-carbamoyl-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}butanamido]pentanamido]-3-(4-hydroxyphenyl)propanamido]acetamido}-3-carbamoylpropanamido]-N-[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1R)-1-{[(1S)-1-{[(1S)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-phenylethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]pentanediamide

ChemBase ID: 133425
Molecular Formular: C77H110N22O19S
Molecular Mass: 1679.8983
Monoisotopic Mass: 1678.80383041
SMILES and InChIs

SMILES:
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]1CCC(=O)N1
Canonical SMILES:
CSCC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)N1)CCC(=O)N)CCCNC(=N)N)Cc1ccc(cc1)O)CC(=O)N)CCC(=O)N)C)CC(C)C
InChI:
InChI=1S/C77H110N22O19S/c1-39(2)31-53(73(115)92-48(65(81)107)28-30-119-6)96-74(116)55(32-42-13-8-7-9-14-42)90-63(106)38-87-76(118)64(40(3)4)99-66(108)41(5)88-72(114)56(34-44-36-85-47-16-11-10-15-46(44)47)98-71(113)52(23-26-59(79)102)95-75(117)57(35-60(80)103)91-62(105)37-86-67(109)54(33-43-18-20-45(100)21-19-43)97-68(110)49(17-12-29-84-77(82)83)93-70(112)51(22-25-58(78)101)94-69(111)50-24-27-61(104)89-50/h7-11,13-16,18-21,36,39-41,48-57,64,85,100H,12,17,22-35,37-38H2,1-6H3,(H2,78,101)(H2,79,102)(H2,80,103)(H2,81,107)(H,86,109)(H,87,118)(H,88,114)(H,89,104)(H,90,106)(H,91,105)(H,92,115)(H,93,112)(H,94,111)(H,95,117)(H,96,116)(H,97,110)(H,98,113)(H,99,108)(H4,82,83,84)/t41-,48-,49-,50-,51-,52-,53-,54-,55+,56-,57-,64-/m0/s1
InChIKey:
PDVFIJHSKDEPIS-NJYMWGPYSA-N

Cite this record

CBID:133425 http://www.chembase.cn/molecule-133425.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-5-carbamimidamido-2-[(2S)-4-carbamoyl-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}butanamido]pentanamido]-3-(4-hydroxyphenyl)propanamido]acetamido}-3-carbamoylpropanamido]-N-[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1R)-1-{[(1S)-1-{[(1S)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-phenylethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]pentanediamide
IUPAC Traditional name
(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-5-carbamimidamido-2-[(2S)-4-carbamoyl-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}butanamido]pentanamido]-3-(4-hydroxyphenyl)propanamido]acetamido}-3-carbamoylpropanamido]-N-[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1R)-1-{[(1S)-1-{[(1S)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-phenylethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]pentanediamide
Synonyms
pGlu-Gln-Arg-Tyr-Gly-Asn-Gln-Trp-Ala-Val-Gly-D-Phe-Leu-Met-NH2
[Tyr4, D-Phe12]-Bombesin
CAS Number
108437-89-4
MDL Number
MFCD00076257
PubChem SID
162227702
PubChem CID
71308668

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
B0650 external link Add to cart Please log in.
Data Source Data ID
PubChem 71308668 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.487975  H Acceptors 22 
H Donor 23  LogD (pH = 5.5) -9.34117 
LogD (pH = 7.4) -9.058581  Log P -7.4208946 
Molar Refractivity 438.9793 cm3 Polarizability 167.79353 Å3
Polar Surface Area 677.68 Å2 Rotatable Bonds 51 
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 - B0650 external link
Biochem/physiol Actions
Bombesin receptor antagonist

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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