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124001-41-8 molecular structure
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(2S)-2-[(2S)-3-(1H-imidazol-4-yl)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-3-(1H-imidazol-4-yl)-2-(2-methylpropanamido)propanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-3-methylbutanamido]propanamido]propanamido]-N,4-dimethylpentanamide

ChemBase ID: 133539
Molecular Formular: C45H65N13O8
Molecular Mass: 916.0799
Monoisotopic Mass: 915.50790611
SMILES and InChIs

SMILES:
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)NC)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C(C)C
Canonical SMILES:
CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)C(C)C)Cc1nc[nH]c1)C)C)Cc1nc[nH]c1)CC(C)C
InChI:
InChI=1S/C45H65N13O8/c1-23(2)14-33(41(62)46-9)56-44(65)36(17-30-20-48-22-51-30)55-39(60)26(7)53-45(66)37(24(3)4)58-40(61)27(8)52-42(63)34(15-28-18-49-32-13-11-10-12-31(28)32)57-43(64)35(54-38(59)25(5)6)16-29-19-47-21-50-29/h10-13,18-27,33-37,49H,14-17H2,1-9H3,(H,46,62)(H,47,50)(H,48,51)(H,52,63)(H,53,66)(H,54,59)(H,55,60)(H,56,65)(H,57,64)(H,58,61)/t26-,27+,33+,34+,35+,36+,37+/m1/s1
InChIKey:
GRDFIRBNYAQRAT-QHOQUQLNSA-N

Cite this record

CBID:133539 http://www.chembase.cn/molecule-133539.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-[(2S)-3-(1H-imidazol-4-yl)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-3-(1H-imidazol-4-yl)-2-(2-methylpropanamido)propanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-3-methylbutanamido]propanamido]propanamido]-N,4-dimethylpentanamide
IUPAC Traditional name
(2S)-2-[(2S)-3-(1H-imidazol-4-yl)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-3-(1H-imidazol-4-yl)-2-(2-methylpropanamido)propanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-3-methylbutanamido]propanamido]propanamido]-N,4-dimethylpentanamide
Synonyms
(CH3)2CHCO-His-Trp-Ala-Val-D-Ala-His-Leu-NHCH3
ICI 216,140
CAS Number
124001-41-8
MDL Number
MFCD00153815
PubChem SID
162227816
PubChem CID
10056636

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
I123 external link Add to cart Please log in.
Data Source Data ID
PubChem 10056636 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polar Surface Area 305.95 Å2 Rotatable Bonds 24 
Lipinski's Rule of Five false  Acid pKa 11.549489 
H Acceptors 10  H Donor 11 
LogD (pH = 5.5) -1.8512819  LogD (pH = 7.4) -0.38724124 
Log P -0.28666985  Molar Refractivity 242.0125 cm3
Polarizability 95.19756 Å3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
white solid expand Show data source
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
>95% expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - I123 external link
Biochem/physiol Actions
Potent in vivo receptor antagonist of the bombesin/gastrin releasing peptide receptor.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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