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(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(2-methoxyphenyl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

ChemBase ID: 340408
Molecular Formular: C23H28N4O2S
Molecular Mass: 424.55902
Monoisotopic Mass: 424.19329716
SMILES and InChIs

SMILES:
c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(Cc2c(OC)cccc2)C1)C(=O)NC(C)C
Canonical SMILES:
COc1ccccc1CN1C[C@@H](C[C@H]1C(=O)NC(C)C)Sc1nc2c([nH]1)cccc2
InChI:
InChI=1S/C23H28N4O2S/c1-15(2)24-22(28)20-12-17(30-23-25-18-9-5-6-10-19(18)26-23)14-27(20)13-16-8-4-7-11-21(16)29-3/h4-11,15,17,20H,12-14H2,1-3H3,(H,24,28)(H,25,26)/t17-,20+/m1/s1
InChIKey:
MVZADYOQSKJAFW-XLIONFOSSA-N

Cite this record

CBID:340408 http://www.chembase.cn/molecule-340408.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(2-methoxyphenyl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
IUPAC Traditional name
(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-isopropyl-1-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
Synonyms
(4R)-4-(1H-benzimidazol-2-ylthio)-N-isopropyl-1-(2-methoxybenzyl)-L-prolinamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13870528 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 10.435403  H Acceptors
H Donor LogD (pH = 5.5) 1.8810388 
LogD (pH = 7.4) 3.4410846  Log P 3.7001657 
Molar Refractivity 120.7538 cm3 Polarizability 48.414196 Å3
Polar Surface Area 70.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.11  LOG S -4.89 
Polar Surface Area 70.25 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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