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methyl (2S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(2-phenylbenzamido)pyrrolidine-2-carboxylate

ChemBase ID: 340491
Molecular Formular: C28H30N2O5
Molecular Mass: 474.5482
Monoisotopic Mass: 474.21547207
SMILES and InChIs

SMILES:
N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2c(c3ccccc3)cccc2)C1)Cc1cc(cc(c1)OC)OC
Canonical SMILES:
COC(=O)[C@@H]1C[C@H](CN1Cc1cc(OC)cc(c1)OC)NC(=O)c1ccccc1c1ccccc1
InChI:
InChI=1S/C28H30N2O5/c1-33-22-13-19(14-23(16-22)34-2)17-30-18-21(15-26(30)28(32)35-3)29-27(31)25-12-8-7-11-24(25)20-9-5-4-6-10-20/h4-14,16,21,26H,15,17-18H2,1-3H3,(H,29,31)/t21-,26+/m1/s1
InChIKey:
OCXWWIMEHWZQPU-RLWLMLJZSA-N

Cite this record

CBID:340491 http://www.chembase.cn/molecule-340491.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(2-phenylbenzamido)pyrrolidine-2-carboxylate
IUPAC Traditional name
methyl (2S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(2-phenylbenzamido)pyrrolidine-2-carboxylate
Synonyms
methyl (4R)-4-[(2-biphenylylcarbonyl)amino]-1-(3,5-dimethoxybenzyl)-L-prolinate

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13884095 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.546241  H Acceptors
H Donor LogD (pH = 5.5) 3.676745 
LogD (pH = 7.4) 3.9027996  Log P 3.906598 
Molar Refractivity 133.893 cm3 Polarizability 53.191017 Å3
Polar Surface Area 77.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.31  LOG S -5.46 
Polar Surface Area 77.1 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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