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164256290 molecular structure
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(2S)-1-{1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoyl]piperidine-4-carbonyl}pyrrolidine-2-carboxylic acid

ChemBase ID: 200380
Molecular Formular: C25H35N3O6
Molecular Mass: 473.5619
Monoisotopic Mass: 473.25258586
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

Cite this record

CBID:200380 http://www.chembase.cn/molecule-200380.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-1-{1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoyl]piperidine-4-carbonyl}pyrrolidine-2-carboxylic acid
IUPAC Traditional name
(2S)-1-{1-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoyl]piperidine-4-carbonyl}pyrrolidine-2-carboxylic acid
PubChem SID
164256290
PubChem CID
16399622

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16399622 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7540243  H Acceptors
H Donor LogD (pH = 5.5) 0.2727339 
LogD (pH = 7.4) -1.2635312  Log P 2.0193791 
Molar Refractivity 124.9733 cm3 Polarizability 48.75699 Å3
Polar Surface Area 116.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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