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(2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-(2,2-diphenylethyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

ChemBase ID: 398906
Molecular Formular: C29H32N4OS
Molecular Mass: 484.65558
Monoisotopic Mass: 484.22968266
SMILES and InChIs

SMILES:
N1([C@H](C(=O)NC(C)C)C[C@H](Sc2nc3c([nH]2)cccc3)C1)CC(c1ccccc1)c1ccccc1
Canonical SMILES:
CC(NC(=O)[C@@H]1C[C@@H](CN1CC(c1ccccc1)c1ccccc1)Sc1nc2c([nH]1)cccc2)C
InChI:
InChI=1S/C29H32N4OS/c1-20(2)30-28(34)27-17-23(35-29-31-25-15-9-10-16-26(25)32-29)18-33(27)19-24(21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-16,20,23-24,27H,17-19H2,1-2H3,(H,30,34)(H,31,32)/t23-,27-/m0/s1
InChIKey:
DPRFQQXTEBBHQO-HOFKKMOUSA-N

Cite this record

CBID:398906 http://www.chembase.cn/molecule-398906.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-(2,2-diphenylethyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
IUPAC Traditional name
(2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-(2,2-diphenylethyl)-N-isopropylpyrrolidine-2-carboxamide
Synonyms
(4S)-4-(1H-benzimidazol-2-ylthio)-1-(2,2-diphenylethyl)-N-isopropyl-L-prolinamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 22574356 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 10.444924  H Acceptors
H Donor LogD (pH = 5.5) 2.5490508 
LogD (pH = 7.4) 4.2357264  Log P 5.5022626 
Molar Refractivity 143.6122 cm3 Polarizability 57.31266 Å3
Polar Surface Area 61.02 Å2 Rotatable Bonds
Lipinski's Rule of Five false 
H Acceptors H Donor
Log P 5.98  LOG S -6.47 
Polar Surface Area 61.02 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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