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(2S)-3,3-dimethyl-2-({[(1R,2R)-2-(2-methyl-5-phenyl-1H-pyrrol-1-yl)cyclohexyl]carbamothioyl}amino)-N,N-bis(2-methylpropyl)butanamide
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ChemBase ID:
141252
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Molecular Formular:
C32H50N4OS
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Molecular Mass:
538.8306
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Monoisotopic Mass:
538.37053324
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SMILES and InChIs
SMILES:
Cc1ccc(n1[C@@H]1CCCC[C@H]1NC(=S)N[C@H](C(=O)N(CC(C)C)CC(C)C)C(C)(C)C)c1ccccc1
Canonical SMILES:
CC(CN(C(=O)[C@H](C(C)(C)C)NC(=S)N[C@@H]1CCCC[C@H]1n1c(C)ccc1c1ccccc1)CC(C)C)C
InChI:
InChI=1S/C32H50N4OS/c1-22(2)20-35(21-23(3)4)30(37)29(32(6,7)8)34-31(38)33-26-16-12-13-17-28(26)36-24(5)18-19-27(36)25-14-10-9-11-15-25/h9-11,14-15,18-19,22-23,26,28-29H,12-13,16-17,20-21H2,1-8H3,(H2,33,34,38)/t26-,28-,29-/m1/s1
InChIKey:
RIAIKFUBJYQDBD-CRXYYGHGSA-N
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Cite this record
CBID:141252 http://www.chembase.cn/molecule-141252.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-3,3-dimethyl-2-({[(1R,2R)-2-(2-methyl-5-phenyl-1H-pyrrol-1-yl)cyclohexyl]carbamothioyl}amino)-N,N-bis(2-methylpropyl)butanamide
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IUPAC Traditional name
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(2S)-3,3-dimethyl-2-({[(1R,2R)-2-(2-methyl-5-phenylpyrrol-1-yl)cyclohexyl]carbamothioyl}amino)-N,N-bis(2-methylpropyl)butanamide
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Synonyms
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(2S)-3,3-Dimethyl-2-[[[[(1R,2R)-2-(2-methyl-5-phenyl-1H-pyrrol-1-yl)cyclohexyl]amino]thioxomethyl]amino]-N,N-bis(2-methylpropyl)butanamide
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(2S)-3,3-Dimethyl-2-[[(1R,2R)-2-(2-methyl-5-phenyl-1-pyrrolyl)cyclohexyl]thioureido]-N,N-bis(2-isobutyl)butanamide
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(2S)-3,3-二甲基-2-[[[[(1R,2R)-2-(2-甲基-5-苯基-1H-吡咯-1-基)环己基]氨基]硫代甲基]氨基]-N,N-双(2-甲基丙基)丁酰胺
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(2S)-3,3-二甲基-2-[[(1R,2R)-2-(2-甲基-5-苯基-1-吡咯基)环己基]硫脲基]-N,N-双(2-异丁基)丁酰胺
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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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12.910438
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H Acceptors
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1
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H Donor
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2
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LogD (pH = 5.5)
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7.7011847
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LogD (pH = 7.4)
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7.7011833
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Log P
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7.701185
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Molar Refractivity
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163.9944 cm3
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Polarizability
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65.68911 Å3
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Polar Surface Area
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49.3 Å2
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Rotatable Bonds
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10
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
693340
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Application Catalyst for acyl-Pictet-Spengler and acyl-Mannich reactions.1,2 Packaging 100, 500 mg in glass bottle Protocols & Applications Asymmetric Strecker Reactions using Jacobsen Thioureas |
PATENTS
PATENTS
PubChem Patent
Google Patent