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86917-57-9 molecular structure
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(2S)-N-[(1S)-3-carbamoyl-1-{[(1R)-1-{[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1S)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}propyl]-2-[(2R)-pyrrolidin-2-ylformamido]pentanediamide

ChemBase ID: 131266
Molecular Formular: C62H74N14O10S
Molecular Mass: 1207.40376
Monoisotopic Mass: 1206.54330564
SMILES and InChIs

SMILES:
CSCC[C@@H](C(=O)N)NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H]1CCCN1
Canonical SMILES:
CSCC[C@@H](C(=O)N)NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1CCCN1)CCC(=O)N)CCC(=O)N)Cc1ccccc1
InChI:
InChI=1S/C62H74N14O10S/c1-87-27-25-45(55(65)79)70-60(84)50(29-36-32-67-42-17-8-5-14-39(36)42)76-62(86)52(31-38-34-69-44-19-10-7-16-41(38)44)75-59(83)49(28-35-12-3-2-4-13-35)73-61(85)51(30-37-33-68-43-18-9-6-15-40(37)43)74-58(82)48(22-24-54(64)78)72-57(81)47(21-23-53(63)77)71-56(80)46-20-11-26-66-46/h2-10,12-19,32-34,45-52,66-69H,11,20-31H2,1H3,(H2,63,77)(H2,64,78)(H2,65,79)(H,70,84)(H,71,80)(H,72,81)(H,73,85)(H,74,82)(H,75,83)(H,76,86)/t45-,46+,47-,48-,49-,50+,51+,52+/m0/s1
InChIKey:
SFUBGXWEUDKBIR-XWYQIVALSA-N

Cite this record

CBID:131266 http://www.chembase.cn/molecule-131266.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-N-[(1S)-3-carbamoyl-1-{[(1R)-1-{[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1S)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}propyl]-2-[(2R)-pyrrolidin-2-ylformamido]pentanediamide
IUPAC Traditional name
(2S)-N-[(1S)-3-carbamoyl-1-{[(1R)-1-{[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1S)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}propyl]-2-[(2R)-pyrrolidin-2-ylformamido]pentanediamide
Synonyms
[D-Pro4, D-Trp7,9,10]-Substance P fragment 4-11
CAS Number
86917-57-9
MDL Number
MFCD00076811
PubChem SID
162225544
PubChem CID
16131288

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
S6397 external link Add to cart Please log in.
Data Source Data ID
PubChem 16131288 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.556141  H Acceptors 11 
H Donor 14  LogD (pH = 5.5) -2.5798788 
LogD (pH = 7.4) -1.4852297  Log P 0.59311616 
Molar Refractivity 325.0177 cm3 Polarizability 129.60152 Å3
Polar Surface Area 392.37 Å2 Rotatable Bonds 32 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties 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
Gene Information
human ... TAC1(6863) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - S6397 external link
Amino Acid Sequence
D-Pro-Gln-Gln-D-Trp-Phe-D-Trp-D-Trp-Met-NH2
Biochem/physiol Actions
Competitive antagonist of substance P, bombesin, and cholecystokinin

REFERENCES

REFERENCES

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PATENTS

PATENTS

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