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143675-79-0 molecular structure
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(2S)-N-[(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]-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}pentanediamide

ChemBase ID: 132509
Molecular Formular: C57H64N12O9S
Molecular Mass: 1093.25806
Monoisotopic Mass: 1092.46399269
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]1CCC(=O)N1
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]1CCC(=O)N1)CCC(=O)N)Cc1ccccc1
InChI:
InChI=1S/C57H64N12O9S/c1-79-24-23-42(51(59)72)64-55(76)46(26-33-29-60-39-16-8-5-13-36(33)39)69-57(78)48(28-35-31-62-41-18-10-7-15-38(35)41)68-54(75)45(25-32-11-3-2-4-12-32)66-56(77)47(27-34-30-61-40-17-9-6-14-37(34)40)67-53(74)44(19-21-49(58)70)65-52(73)43-20-22-50(71)63-43/h2-18,29-31,42-48,60-62H,19-28H2,1H3,(H2,58,70)(H2,59,72)(H,63,71)(H,64,76)(H,65,73)(H,66,77)(H,67,74)(H,68,75)(H,69,78)/t42-,43-,44-,45-,46+,47+,48+/m0/s1
InChIKey:
WSYRBHQWMXTCHQ-SFIKJRKMSA-N

Cite this record

CBID:132509 http://www.chembase.cn/molecule-132509.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-N-[(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]-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}pentanediamide
IUPAC Traditional name
(2S)-N-[(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]-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}pentanediamide
Synonyms
pGlu-Gln-D-Trp-Phe-D-Trp-D-Trp-Met-NH2
[pGlu5, D-Trp7,9,10]-Substance P Fragment 5-11
CAS Number
143675-79-0
MDL Number
MFCD00214674
PubChem SID
162226786
PubChem CID
71308571

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
S8031 external link Add to cart Please log in.
Data Source Data ID
PubChem 71308571 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.100054  H Acceptors
H Donor 12  LogD (pH = 5.5) 1.497199 
LogD (pH = 7.4) 1.4971235  Log P 1.4972003 
Molar Refractivity 295.1312 cm3 Polarizability 117.65029 Å3
Polar Surface Area 337.25 Å2 Rotatable Bonds 27 
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
≥90% (HPLC) expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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