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(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-3-(1H-indol-3-yl)propanoic acid
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ChemBase ID:
130067
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Molecular Formular:
C35H46N6O7
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Molecular Mass:
662.77574
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Monoisotopic Mass:
662.34279784
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SMILES and InChIs
SMILES:
CC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)N
Canonical SMILES:
OC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N
InChI:
InChI=1S/C35H46N6O7/c1-19(2)29(36)32(44)40-30(20(3)4)33(45)38-26(16-21-11-13-23(42)14-12-21)34(46)41-15-7-10-28(41)31(43)39-27(35(47)48)17-22-18-37-25-9-6-5-8-24(22)25/h5-6,8-9,11-14,18-20,26-30,37,42H,7,10,15-17,36H2,1-4H3,(H,38,45)(H,39,43)(H,40,44)(H,47,48)/t26-,27-,28-,29-,30-/m0/s1
InChIKey:
WLWBANYDSJWZBI-IIZANFQQSA-N
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Cite this record
CBID:130067 http://www.chembase.cn/molecule-130067.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-3-(1H-indol-3-yl)propanoic acid
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IUPAC Traditional name
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Synonyms
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PubChem SID
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PubChem CID
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Wikipedia Title
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.665179
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H Acceptors
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8
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H Donor
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7
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LogD (pH = 5.5)
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0.1643156
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LogD (pH = 7.4)
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0.10843643
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Log P
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0.16608237
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Molar Refractivity
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177.6726 cm3
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Polarizability
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70.56459 Å3
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Polar Surface Area
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206.95 Å2
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Rotatable Bonds
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14
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Pharmacology Properties
Bioassay(PubChem)
Legal Status
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Non-regulated
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Show
data source
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DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent