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

ChemBase ID: 321678
Molecular Formular: C24H23FN4OS2
Molecular Mass: 466.5940232
Monoisotopic Mass: 466.1297316
SMILES and InChIs

SMILES:
c1(nc2c([nH]1)cccc2)S[C@H]1C[C@H](N(Cc2c(F)cccc2)C1)C(=O)NCc1cscc1
Canonical SMILES:
O=C([C@@H]1C[C@@H](CN1Cc1ccccc1F)Sc1nc2c([nH]1)cccc2)NCc1cscc1
InChI:
InChI=1S/C24H23FN4OS2/c25-19-6-2-1-5-17(19)13-29-14-18(32-24-27-20-7-3-4-8-21(20)28-24)11-22(29)23(30)26-12-16-9-10-31-15-16/h1-10,15,18,22H,11-14H2,(H,26,30)(H,27,28)/t18-,22-/m0/s1
InChIKey:
KSEDSSIPRIVHLG-AVRDEDQJSA-N

Cite this record

CBID:321678 http://www.chembase.cn/molecule-321678.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-fluorophenyl)methyl]-N-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
IUPAC Traditional name
(2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(2-fluorophenyl)methyl]-N-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
Synonyms
(4S)-4-(1H-benzimidazol-2-ylthio)-1-(2-fluorobenzyl)-N-(3-thienylmethyl)-L-prolinamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11182089 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)
Polarizability 50.08864 Å3 Polar Surface Area 61.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 10.435132  H Acceptors
H Donor LogD (pH = 5.5) 3.4606202 
LogD (pH = 7.4) 4.645904  Log P 4.732071 
Molar Refractivity 127.058 cm3
Polar Surface Area 61.02 Å2 Rotatable Bonds
H Acceptors H Donor
Log P 5.02  LOG S -5.98 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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