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(2S)-2-[(2R)-2-amino-3-methylbutanamido]-N-[(1S)-4-carbamimidamido-1-[(4-nitrophenyl)carbamoyl]butyl]-4-methylpentanamide hydrochloride
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ChemBase ID:
134225
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Molecular Formular:
C23H39ClN8O5
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Molecular Mass:
543.05936
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Monoisotopic Mass:
542.27319407
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SMILES and InChIs
SMILES:
CC(C)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)[C@@H](C(C)C)N.Cl
Canonical SMILES:
CC(C[C@@H](C(=O)N[C@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])CCCNC(=N)N)NC(=O)[C@@H](C(C)C)N)C.Cl
InChI:
InChI=1S/C23H38N8O5.ClH/c1-13(2)12-18(30-22(34)19(24)14(3)4)21(33)29-17(6-5-11-27-23(25)26)20(32)28-15-7-9-16(10-8-15)31(35)36;/h7-10,13-14,17-19H,5-6,11-12,24H2,1-4H3,(H,28,32)(H,29,33)(H,30,34)(H4,25,26,27);1H/t17-,18-,19+;/m0./s1
InChIKey:
PMJYPWQXVJFMKT-OXJRKUMDSA-N
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Cite this record
CBID:134225 http://www.chembase.cn/molecule-134225.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-2-[(2R)-2-amino-3-methylbutanamido]-N-[(1S)-4-carbamimidamido-1-[(4-nitrophenyl)carbamoyl]butyl]-4-methylpentanamide hydrochloride
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IUPAC Traditional name
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(2S)-2-[(2R)-2-amino-3-methylbutanamido]-N-[(1S)-4-carbamimidamido-1-[(4-nitrophenyl)carbamoyl]butyl]-4-methylpentanamide hydrochloride
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Synonyms
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D-Val-Leu-Arg p-nitroanilide
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CAS Number
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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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11.616857
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H Acceptors
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9
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H Donor
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7
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LogD (pH = 5.5)
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-4.0059056
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LogD (pH = 7.4)
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-2.3295343
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Log P
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0.49905723
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Molar Refractivity
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146.7891 cm3
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Polarizability
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51.72303 Å3
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Polar Surface Area
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221.04 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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DETAILS
DETAILS
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent