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(2S)-2-[(2S,3S)-2-[(2S)-2-{[(2S)-1-[(2S,3S)-2-[(2S)-2,6-diaminohexanamido]-3-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-4-methylpentanoic acid
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ChemBase ID:
128583
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Molecular Formular:
C38H63N7O8
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Molecular Mass:
745.94892
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Monoisotopic Mass:
745.47381201
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SMILES and InChIs
SMILES:
OC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@H](CC)C
Canonical SMILES:
NCCCC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)[C@H](CC)C)Cc1ccc(cc1)O)[C@H](CC)C)N
InChI:
InChI=1S/C38H63N7O8/c1-7-23(5)31(36(50)42-29(38(52)53)20-22(3)4)43-34(48)28(21-25-14-16-26(46)17-15-25)41-35(49)30-13-11-19-45(30)37(51)32(24(6)8-2)44-33(47)27(40)12-9-10-18-39/h14-17,22-24,27-32,46H,7-13,18-21,39-40H2,1-6H3,(H,41,49)(H,42,50)(H,43,48)(H,44,47)(H,52,53)/t23-,24-,27-,28-,29-,30-,31-,32-/m0/s1
InChIKey:
RZMLVIHXZGQADB-YLUGYNJDSA-N
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Cite this record
CBID:128583 http://www.chembase.cn/molecule-128583.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-2-[(2S,3S)-2-[(2S)-2-{[(2S)-1-[(2S,3S)-2-[(2S)-2,6-diaminohexanamido]-3-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-4-methylpentanoic acid
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IUPAC Traditional name
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(2S)-2-[(2S,3S)-2-[(2S)-2-{[(2S)-1-[(2S,3S)-2-[(2S)-2,6-diaminohexanamido]-3-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-4-methylpentanoic acid
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Synonyms
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CAS Number
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PubChem SID
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PubChem CID
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IUPHAR ligand ID
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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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3.722833
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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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-2.6083295
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LogD (pH = 7.4)
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-0.9221936
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Log P
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-0.30734473
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Molar Refractivity
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199.4523 cm3
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Polarizability
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78.80942 Å3
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Polar Surface Area
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246.28 Å2
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Rotatable Bonds
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22
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent