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(2S)-2-({[(S)-{[(1S)-3-carbamoyl-1-{[(2S)-1-oxopropan-2-yl]carbamoyl}propyl]carbamoyl}[(4S)-2-imino-1,3-diazinan-4-yl]methyl]carbamoyl}amino)-4-methylpentanoic acid
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ChemBase ID:
132499
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Molecular Formular:
C21H36N8O7
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Molecular Mass:
512.55994
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Monoisotopic Mass:
512.27069553
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SMILES and InChIs
SMILES:
C[C@@H](C=O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H]([C@@H]1CCNC(=N)N1)NC(=O)N[C@@H](CC(C)C)C(=O)O
Canonical SMILES:
O=C[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H]1CCNC(=N)N1)NC(=O)N[C@H](C(=O)O)CC(C)C)CCC(=O)N)C
InChI:
InChI=1S/C21H36N8O7/c1-10(2)8-14(19(34)35)28-21(36)29-16(12-6-7-24-20(23)27-12)18(33)26-13(4-5-15(22)31)17(32)25-11(3)9-30/h9-14,16H,4-8H2,1-3H3,(H2,22,31)(H,25,32)(H,26,33)(H,34,35)(H3,23,24,27)(H2,28,29,36)/t11-,12-,13-,14-,16-/m0/s1
InChIKey:
IJWCGVPEDDQUDE-YGJAXBLXSA-N
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Cite this record
CBID:132499 http://www.chembase.cn/molecule-132499.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-2-({[(S)-{[(1S)-3-carbamoyl-1-{[(2S)-1-oxopropan-2-yl]carbamoyl}propyl]carbamoyl}[(4S)-2-imino-1,3-diazinan-4-yl]methyl]carbamoyl}amino)-4-methylpentanoic acid
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IUPAC Traditional name
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(2S)-2-({[(S)-{[(1S)-3-carbamoyl-1-{[(2S)-1-oxopropan-2-yl]carbamoyl}propyl]carbamoyl}[(4S)-2-imino-1,3-diazinan-4-yl]methyl]carbamoyl}amino)-4-methylpentanoic acid
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Synonyms
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(2S)-2-[(4S)-2-Amino-1,4,5,6-tetrahydro4-pyrimidinyl]-N-[[[(1S)-1-carboxy-3-methylbutyl]amino]carbonyl]glycyl-N1-[(1S)-1-methyl-2-oxoethyl-L-glutamamide
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Elastatinal
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CAS Number
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EC Number
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Beilstein 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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3.7571263
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H Acceptors
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10
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H Donor
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9
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LogD (pH = 5.5)
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-4.873753
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LogD (pH = 7.4)
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-4.8674173
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Log P
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-4.867457
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Molar Refractivity
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135.3056 cm3
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Polarizability
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48.542145 Å3
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Polar Surface Area
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244.7 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
Sigma Aldrich -
E0881
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Biochem/physiol Actions Potent, irreversible elastase inhibitor. Elastatinal is a much stronger inhibitor of elastase from pancreas than from leucocytes.1 |
PATENTS
PATENTS
PubChem Patent
Google Patent