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5-carbamimidamido-2-[(4-methyl-2-oxo-2H-chromen-7-yl)amino]-N-{1-[2-(4-methylbenzenesulfonamido)acetyl]pyrrolidine-2-carbonyl}pentanamide
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ChemBase ID:
106180
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Molecular Formular:
C30H37N7O7S
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Molecular Mass:
639.72248
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Monoisotopic Mass:
639.24751756
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SMILES and InChIs
SMILES:
Cc1ccc(cc1)S(=O)(=O)NCC(=O)N1CCCC1C(=O)NC(=O)C(CCCNC(=N)N)Nc1ccc2c(C)cc(=O)oc2c1
Canonical SMILES:
NC(=N)NCCCC(C(=O)NC(=O)C1CCCN1C(=O)CNS(=O)(=O)c1ccc(cc1)C)Nc1ccc2c(c1)oc(=O)cc2C
InChI:
InChI=1S/C30H37N7O7S/c1-18-7-10-21(11-8-18)45(42,43)34-17-26(38)37-14-4-6-24(37)29(41)36-28(40)23(5-3-13-33-30(31)32)35-20-9-12-22-19(2)15-27(39)44-25(22)16-20/h7-12,15-16,23-24,34-35H,3-6,13-14,17H2,1-2H3,(H4,31,32,33)(H,36,40,41)
InChIKey:
PZPDSUNEHIMSSV-UHFFFAOYSA-N
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Cite this record
CBID:106180 http://www.chembase.cn/molecule-106180.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-carbamimidamido-2-[(4-methyl-2-oxo-2H-chromen-7-yl)amino]-N-{1-[2-(4-methylbenzenesulfonamido)acetyl]pyrrolidine-2-carbonyl}pentanamide
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IUPAC Traditional name
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5-carbamimidamido-2-[(4-methyl-2-oxochromen-7-yl)amino]-N-{1-[2-(4-methylbenzenesulfonamido)acetyl]pyrrolidine-2-carbonyl}pentanamide
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Synonyms
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N-p-TOSYL-GLY-PRO-ARG-7-AMIDO-4-METHYLCOUMARIN HYDROCHLORIDE
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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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10.328086
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H Acceptors
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10
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H Donor
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6
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LogD (pH = 5.5)
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-1.7870779
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LogD (pH = 7.4)
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-1.7236079
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Log P
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0.12920082
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Molar Refractivity
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177.998 cm3
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Polarizability
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64.13179 Å3
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Polar Surface Area
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212.88 Å2
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Rotatable Bonds
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11
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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)
PATENTS
PATENTS
PubChem Patent
Google Patent