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(2S,4R)-N-(1,1-dioxo-1λ6-thiolan-3-yl)-4-[(4-methoxyphenyl)sulfanyl]-1-{[4-(methylsulfanyl)phenyl]methyl}pyrrolidine-2-carboxamide

ChemBase ID: 340664
Molecular Formular: C24H30N2O4S3
Molecular Mass: 506.701
Monoisotopic Mass: 506.13677045
SMILES and InChIs

SMILES:
S1(=O)(=O)CC(NC(=O)[C@H]2N(C[C@@H](C2)Sc2ccc(cc2)OC)Cc2ccc(SC)cc2)CC1
Canonical SMILES:
COc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1ccc(cc1)SC)C(=O)NC1CCS(=O)(=O)C1
InChI:
InChI=1S/C24H30N2O4S3/c1-30-19-5-9-21(10-6-19)32-22-13-23(24(27)25-18-11-12-33(28,29)16-18)26(15-22)14-17-3-7-20(31-2)8-4-17/h3-10,18,22-23H,11-16H2,1-2H3,(H,25,27)/t18?,22-,23+/m1/s1
InChIKey:
XWDJGVPMRFPTCP-ZPUYXXQXSA-N

Cite this record

CBID:340664 http://www.chembase.cn/molecule-340664.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,4R)-N-(1,1-dioxo-1λ6-thiolan-3-yl)-4-[(4-methoxyphenyl)sulfanyl]-1-{[4-(methylsulfanyl)phenyl]methyl}pyrrolidine-2-carboxamide
IUPAC Traditional name
(2S,4R)-N-(1,1-dioxo-1λ6-thiolan-3-yl)-4-[(4-methoxyphenyl)sulfanyl]-1-{[4-(methylsulfanyl)phenyl]methyl}pyrrolidine-2-carboxamide
Synonyms
(4R)-N-(1,1-dioxidotetrahydro-3-thienyl)-4-[(4-methoxyphenyl)thio]-1-[4-(methylthio)benzyl]-L-prolinamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13910592 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 14.658644  H Acceptors
H Donor LogD (pH = 5.5) 2.0518787 
LogD (pH = 7.4) 2.3588462  Log P 2.3645754 
Molar Refractivity 136.5125 cm3 Polarizability 54.23581 Å3
Polar Surface Area 75.71 Å2 Rotatable Bonds
Lipinski's Rule of Five false 
H Acceptors H Donor
Log P 3.05  LOG S -4.18 
Polar Surface Area 75.71 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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