(2S,3R)-N-[3-(benzimidazol-1-yl)propyl]-1-methyl-2-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide

C23H26N4O2 — CID 97457137

IUPAC(2S,3R)-N-[3-(benzimidazol-1-yl)propyl]-1-methyl-2-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc([C@@H]2[C@H](C(=O)NCCCn3cnc4ccccc43)CC(=O)N2C)cc1
InChIInChI=1S/C23H26N4O2/c1-16-8-10-17(11-9-16)22-18(14-21(28)26(22)2)23(29)24-12-5-13-27-15-25-19-6-3-4-7-20(19)27/h3-4,6-11,15,18,22H,5,12-14H2,1-2H3,(H,24,29)/t18-,22-/m1/s1
InChIKeyAQKGXSORJLGTIX-XMSQKQJNSA-N
MW390.49 g/mol
LogP3.07
Rot. Bonds6

About (2S,3R)-N-[3-(benzimidazol-1-yl)propyl]-1-methyl-2-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide

(2S,3R)-N-[3-(benzimidazol-1-yl)propyl]-1-methyl-2-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 97457137) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is (2S,3R)-N-[3-(benzimidazol-1-yl)propyl]-1-methyl-2-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3R)-N-[3-(benzimidazol-1-yl)propyl]-1-methyl-2-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID97457137
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name(2S,3R)-N-[3-(benzimidazol-1-yl)propyl]-1-methyl-2-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc([C@@H]2[C@H](C(=O)NCCCn3cnc4ccccc43)CC(=O)N2C)cc1
InChIInChI=1S/C23H26N4O2/c1-16-8-10-17(11-9-16)22-18(14-21(28)26(22)2)23(29)24-12-5-13-27-15-25-19-6-3-4-7-20(19)27/h3-4,6-11,15,18,22H,5,12-14H2,1-2H3,(H,24,29)/t18-,22-/m1/s1
InChIKeyAQKGXSORJLGTIX-XMSQKQJNSA-N
XLogP3.07
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[3-(benzimidazol-1-yl)propyl]-1-methyl-2-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (2S,3R)-N-[3-(benzimidazol-1-yl)propyl]-1-methyl-2-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 97457137) is (2S,3R)-N-[3-(benzimidazol-1-yl)propyl]-1-methyl-2-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (2S,3R)-N-[3-(benzimidazol-1-yl)propyl]-1-methyl-2-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (2S,3R)-N-[3-(benzimidazol-1-yl)propyl]-1-methyl-2-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide is Cc1ccc([C@@H]2[C@H](C(=O)NCCCn3cnc4ccccc43)CC(=O)N2C)cc1.
What is the InChIKey of (2S,3R)-N-[3-(benzimidazol-1-yl)propyl]-1-methyl-2-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is AQKGXSORJLGTIX-XMSQKQJNSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-16-8-10-17(11-9-16)22-18(14-21(28)26(22)2)23(29)24-12-5-13-27-15-25-19-6-3-4-7-20(19)27/h3-4,6-11,15,18,22H,5,12-14H2,1-2H3,(H,24,29)/t18-,22-/m1/s1.
What are the key properties of (2S,3R)-N-[3-(benzimidazol-1-yl)propyl]-1-methyl-2-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
(2S,3R)-N-[3-(benzimidazol-1-yl)propyl]-1-methyl-2-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 390.49 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[3-(benzimidazol-1-yl)propyl]-1-methyl-2-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 97457137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).