(5S)-1-(3,4-dichlorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one

C27H27Cl2N5O4S — CID 134457334

IUPAC(5S)-1-(3,4-dichlorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(=O)N1c1ccc(Cl)c(Cl)c1)n2[C@@H]1CCN(S(C)(=O)=O)C1
InChIInChI=1S/C27H27Cl2N5O4S/c1-15-26(16(2)38-31-15)17-4-7-23-22(12-17)30-27(34(23)19-10-11-32(14-19)39(3,36)37)24-8-9-25(35)33(24)18-5-6-20(28)21(29)13-18/h4-7,12-13,19,24H,8-11,14H2,1-3H3/t19-,24+/m1/s1
InChIKeyRDPBPABXAKBJIA-DVECYGJZSA-N
MW588.52 g/mol
LogP5.69
Rot. Bonds5

About (5S)-1-(3,4-dichlorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one

(5S)-1-(3,4-dichlorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 134457334) has the molecular formula C27H27Cl2N5O4S and a molecular weight of 588.52 g/mol. Its IUPAC name is (5S)-1-(3,4-dichlorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-1-(3,4-dichlorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID134457334
Molecular FormulaC27H27Cl2N5O4S
Molecular Weight588.52 g/mol
Exact Mass587.12
IUPAC Name(5S)-1-(3,4-dichlorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(=O)N1c1ccc(Cl)c(Cl)c1)n2[C@@H]1CCN(S(C)(=O)=O)C1
InChIInChI=1S/C27H27Cl2N5O4S/c1-15-26(16(2)38-31-15)17-4-7-23-22(12-17)30-27(34(23)19-10-11-32(14-19)39(3,36)37)24-8-9-25(35)33(24)18-5-6-20(28)21(29)13-18/h4-7,12-13,19,24H,8-11,14H2,1-3H3/t19-,24+/m1/s1
InChIKeyRDPBPABXAKBJIA-DVECYGJZSA-N
XLogP5.69
TPSA101.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.52
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (5S)-1-(3,4-dichlorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-(3,4-dichlorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of (5S)-1-(3,4-dichlorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one (CID 134457334) is (5S)-1-(3,4-dichlorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-1-(3,4-dichlorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for (5S)-1-(3,4-dichlorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one is Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(=O)N1c1ccc(Cl)c(Cl)c1)n2[C@@H]1CCN(S(C)(=O)=O)C1.
What is the InChIKey of (5S)-1-(3,4-dichlorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is RDPBPABXAKBJIA-DVECYGJZSA-N. The full InChI is InChI=1S/C27H27Cl2N5O4S/c1-15-26(16(2)38-31-15)17-4-7-23-22(12-17)30-27(34(23)19-10-11-32(14-19)39(3,36)37)24-8-9-25(35)33(24)18-5-6-20(28)21(29)13-18/h4-7,12-13,19,24H,8-11,14H2,1-3H3/t19-,24+/m1/s1.
What are the key properties of (5S)-1-(3,4-dichlorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one?
(5S)-1-(3,4-dichlorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 588.52 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-(3,4-dichlorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 134457334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).