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(2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-methyl-1-[(4-phenylphenyl)methyl]pyrrolidine-2-carboxamide

ChemBase ID: 340419
Molecular Formular: C26H26N4OS
Molecular Mass: 442.57584
Monoisotopic Mass: 442.18273247
SMILES and InChIs

SMILES:
c1(nc2c([nH]1)cccc2)S[C@H]1C[C@H](N(C1)Cc1ccc(c2ccccc2)cc1)C(=O)NC
Canonical SMILES:
CNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)c1ccccc1)Sc1nc2c([nH]1)cccc2
InChI:
InChI=1S/C26H26N4OS/c1-27-25(31)24-15-21(32-26-28-22-9-5-6-10-23(22)29-26)17-30(24)16-18-11-13-20(14-12-18)19-7-3-2-4-8-19/h2-14,21,24H,15-17H2,1H3,(H,27,31)(H,28,29)/t21-,24-/m0/s1
InChIKey:
NMOAVIJOZJLISW-URXFXBBRSA-N

Cite this record

CBID:340419 http://www.chembase.cn/molecule-340419.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)-N-methyl-1-[(4-phenylphenyl)methyl]pyrrolidine-2-carboxamide
IUPAC Traditional name
(2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-methyl-1-[(4-phenylphenyl)methyl]pyrrolidine-2-carboxamide
Synonyms
(4S)-4-(1H-benzimidazol-2-ylthio)-1-(4-biphenylylmethyl)-N-methyl-L-prolinamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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 10.435977  H Acceptors
H Donor LogD (pH = 5.5) 2.4931493 
LogD (pH = 7.4) 4.2211037  Log P 4.7316794 
Molar Refractivity 130.2594 cm3 Polarizability 53.25652 Å3
Polar Surface Area 61.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 5.24  LOG S -5.57 
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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