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(4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}-4-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanamido]butanoic acid
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ChemBase ID:
133704
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Molecular Formular:
C28H33N7O9
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Molecular Mass:
611.60312
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Monoisotopic Mass:
611.23397567
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SMILES and InChIs
SMILES:
CC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)O)C=O
Canonical SMILES:
O=C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)C)CCC(=O)O)Cc1nc[nH]c1)CC(=O)O
InChI:
InChI=1S/C28H33N7O9/c1-15(37)32-22(8-16-11-30-20-5-3-2-4-19(16)20)28(44)34-21(6-7-24(38)39)26(42)35-23(9-17-12-29-14-31-17)27(43)33-18(13-36)10-25(40)41/h2-5,11-14,18,21-23,30H,6-10H2,1H3,(H,29,31)(H,32,37)(H,33,43)(H,34,44)(H,35,42)(H,38,39)(H,40,41)/t18-,21-,22-,23-/m0/s1
InChIKey:
ZSZYUXBVDPGGGX-QGQQZZQASA-N
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Cite this record
CBID:133704 http://www.chembase.cn/molecule-133704.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}-4-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanamido]butanoic acid
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IUPAC Traditional name
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(4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}-4-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanamido]butanoic acid
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Synonyms
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Ac-WEHD-CHO
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N-Acetyl-Trp-Glu-His-Asp-al
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.4977531
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H Acceptors
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10
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H Donor
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8
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LogD (pH = 5.5)
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-4.8964186
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LogD (pH = 7.4)
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-7.465679
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Log P
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-3.609906
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Molar Refractivity
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150.4352 cm3
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Polarizability
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59.37453 Å3
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Polar Surface Area
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252.54 Å2
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Rotatable Bonds
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17
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent