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(2S)-1-{1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoyl]piperidine-4-carbonyl}pyrrolidine-2-carboxylic acid
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ChemBase ID:
200380
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Molecular Formular:
C25H35N3O6
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Molecular Mass:
473.5619
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Monoisotopic Mass:
473.25258586
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SMILES and InChIs
SMILES:
N1(C(=O)C2CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)Cc3ccccc3)CC2)[C@H](C(=O)O)CCC1
Canonical SMILES:
O=C(OC(C)(C)C)N[C@H](C(=O)N1CCC(CC1)C(=O)N1CCC[C@H]1C(=O)O)Cc1ccccc1
InChI:
InChI=1S/C25H35N3O6/c1-25(2,3)34-24(33)26-19(16-17-8-5-4-6-9-17)22(30)27-14-11-18(12-15-27)21(29)28-13-7-10-20(28)23(31)32/h4-6,8-9,18-20H,7,10-16H2,1-3H3,(H,26,33)(H,31,32)/t19-,20-/m0/s1
InChIKey:
CMBXFSHNLCONEG-PMACEKPBSA-N
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Cite this record
CBID:200380 http://www.chembase.cn/molecule-200380.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-1-{1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoyl]piperidine-4-carbonyl}pyrrolidine-2-carboxylic acid
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IUPAC Traditional name
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(2S)-1-{1-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoyl]piperidine-4-carbonyl}pyrrolidine-2-carboxylic acid
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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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3.7540243
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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0.2727339
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LogD (pH = 7.4)
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-1.2635312
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Log P
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2.0193791
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Molar Refractivity
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124.9733 cm3
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Polarizability
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48.75699 Å3
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Polar Surface Area
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116.25 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent