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methyl (2S,3S)-2-{[1-(4-cyclopentaneamidophenyl)piperidin-4-yl]amino}-3-methylpentanoate

ChemBase ID: 320693
Molecular Formular: C24H37N3O3
Molecular Mass: 415.56888
Monoisotopic Mass: 415.28349206
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

Cite this record

CBID:320693 http://www.chembase.cn/molecule-320693.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2S,3S)-2-{[1-(4-cyclopentaneamidophenyl)piperidin-4-yl]amino}-3-methylpentanoate
IUPAC Traditional name
methyl (2S,3S)-2-{[1-(4-cyclopentaneamidophenyl)piperidin-4-yl]amino}-3-methylpentanoate
Synonyms
methyl N-(1-{4-[(cyclopentylcarbonyl)amino]phenyl}-4-piperidinyl)-L-isoleucinate

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Polarizability 46.64475 Å3 Polar Surface Area 70.67 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 15.575063  H Acceptors
H Donor LogD (pH = 5.5) 2.6473966 
LogD (pH = 7.4) 4.011717  Log P 4.1563973 
Molar Refractivity 121.0514 cm3
Polar Surface Area 70.67 Å2 Rotatable Bonds
H Acceptors H Donor
Log P 4.25  LOG S -5.28 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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