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(2S,4R)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-1-[(3-methylphenyl)methyl]-4-(pyrimidin-2-ylsulfanyl)pyrrolidine-2-carboxamide

ChemBase ID: 341635
Molecular Formular: C27H28N4OS2
Molecular Mass: 488.66742
Monoisotopic Mass: 488.17045354
SMILES and InChIs

SMILES:
N1([C@H](C(=O)N(Cc2sc3c(c2)cccc3)C)C[C@H](C1)Sc1ncccn1)Cc1cc(ccc1)C
Canonical SMILES:
Cc1cccc(c1)CN1C[C@@H](C[C@H]1C(=O)N(Cc1cc2c(s1)cccc2)C)Sc1ncccn1
InChI:
InChI=1S/C27H28N4OS2/c1-19-7-5-8-20(13-19)16-31-18-23(34-27-28-11-6-12-29-27)15-24(31)26(32)30(2)17-22-14-21-9-3-4-10-25(21)33-22/h3-14,23-24H,15-18H2,1-2H3/t23-,24+/m1/s1
InChIKey:
XVVCENCUYVBJQE-RPWUZVMVSA-N

Cite this record

CBID:341635 http://www.chembase.cn/molecule-341635.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,4R)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-1-[(3-methylphenyl)methyl]-4-(pyrimidin-2-ylsulfanyl)pyrrolidine-2-carboxamide
IUPAC Traditional name
(2S,4R)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-1-[(3-methylphenyl)methyl]-4-(pyrimidin-2-ylsulfanyl)pyrrolidine-2-carboxamide
Synonyms
(4R)-N-(1-benzothien-2-ylmethyl)-N-methyl-1-(3-methylbenzyl)-4-(2-pyrimidinylthio)-L-prolinamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 14047456 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)
H Acceptors H Donor
LogD (pH = 5.5) 3.6708915  LogD (pH = 7.4) 5.139967 
Log P 5.3392563  Molar Refractivity 141.0244 cm3
Polarizability 55.48923 Å3 Polar Surface Area 49.33 Å2
Rotatable Bonds Lipinski's Rule of Five false 
H Acceptors H Donor
Log P 5.14  LOG S -5.4 
Polar Surface Area 49.33 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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