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bis(N-(5-carbamimidamido-1-oxopentan-2-yl)-2-(2-acetamido-4-methylpentanamido)-4-methylpentanamide); sulfuric acid
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ChemBase ID:
103379
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Molecular Formular:
C40H78N12O12S
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Molecular Mass:
951.18552
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Monoisotopic Mass:
950.558287
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SMILES and InChIs
SMILES:
CC(C)CC(NC(=O)C)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C=O.CC(C)CC(NC(=O)C)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C=O.OS(=O)(=O)O
Canonical SMILES:
OS(=O)(=O)O.O=CC(NC(=O)C(NC(=O)C(NC(=O)C)CC(C)C)CC(C)C)CCCNC(=N)N.O=CC(NC(=O)C(NC(=O)C(NC(=O)C)CC(C)C)CC(C)C)CCCNC(=N)N
InChI:
InChI=1S/2C20H38N6O4.H2O4S/c2*1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22;1-5(2,3)4/h2*11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23);(H2,1,2,3,4)
InChIKey:
CIPMKIHUGVGQTG-UHFFFAOYSA-N
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Cite this record
CBID:103379 http://www.chembase.cn/molecule-103379.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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bis(N-(5-carbamimidamido-1-oxopentan-2-yl)-2-(2-acetamido-4-methylpentanamido)-4-methylpentanamide); sulfuric acid
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IUPAC Traditional name
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bis(N-(5-carbamimidamido-1-oxopentan-2-yl)-2-(2-acetamido-4-methylpentanamido)-4-methylpentanamide); sulfuric acid
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Synonyms
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Acetyl-Leu-Leu-Arg-al
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LEUPEPTIN
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CAS 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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12.4916725
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H Acceptors
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7
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H Donor
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6
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LogD (pH = 5.5)
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-2.8089597
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LogD (pH = 7.4)
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-2.8059762
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Log P
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-0.7743988
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Molar Refractivity
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124.3835 cm3
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Polarizability
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44.33278 Å3
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Polar Surface Area
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166.27 Å2
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Rotatable Bonds
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28
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
Storage Condition
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-20°C, Desiccate, Protect from light
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Show
data source
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MSDS Link
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DETAILS
DETAILS
MP Biomedicals
PATENTS
PATENTS
PubChem Patent
Google Patent