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methyl (2S,3S)-2-{[1-(4-cyclopentaneamidophenyl)piperidin-4-yl]amino}-3-methylpentanoate
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ChemBase ID:
320693
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Molecular Formular:
C24H37N3O3
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Molecular Mass:
415.56888
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Monoisotopic Mass:
415.28349206
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SMILES and InChIs
SMILES:
C(=O)(Nc1ccc(N2CCC(N[C@H](C(=O)OC)[C@H](CC)C)CC2)cc1)C1CCCC1
Canonical SMILES:
CC[C@@H]([C@@H](C(=O)OC)NC1CCN(CC1)c1ccc(cc1)NC(=O)C1CCCC1)C
InChI:
InChI=1S/C24H37N3O3/c1-4-17(2)22(24(29)30-3)25-20-13-15-27(16-14-20)21-11-9-19(10-12-21)26-23(28)18-7-5-6-8-18/h9-12,17-18,20,22,25H,4-8,13-16H2,1-3H3,(H,26,28)/t17-,22-/m0/s1
InChIKey:
NXPKZTPCBXYXDB-JTSKRJEESA-N
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Cite this record
CBID:320693 http://www.chembase.cn/molecule-320693.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl (2S,3S)-2-{[1-(4-cyclopentaneamidophenyl)piperidin-4-yl]amino}-3-methylpentanoate
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IUPAC Traditional name
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methyl (2S,3S)-2-{[1-(4-cyclopentaneamidophenyl)piperidin-4-yl]amino}-3-methylpentanoate
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Synonyms
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methyl N-(1-{4-[(cyclopentylcarbonyl)amino]phenyl}-4-piperidinyl)-L-isoleucinate
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Polarizability
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46.64475 Å3
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Polar Surface Area
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70.67 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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true
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Acid pKa
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15.575063
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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2.6473966
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LogD (pH = 7.4)
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4.011717
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Log P
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4.1563973
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Molar Refractivity
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121.0514 cm3
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Polar Surface Area
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70.67 Å2
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Rotatable Bonds
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7
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H Acceptors
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4
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H Donor
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2
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Log P
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4.25
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LOG S
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-5.28
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent