(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(6-methyl-3-pyridinyl)pyrrolidin-2-one;(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one

C48H55N11O8S2 — CID 158763061

About (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(6-methyl-3-pyridinyl)pyrrolidin-2-one;(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one

(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(6-methyl-3-pyridinyl)pyrrolidin-2-one;(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 158763061) has the molecular formula C48H55N11O8S2 and a molecular weight of 978.17 g/mol. Its IUPAC name is (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(6-methyl-3-pyridinyl)pyrrolidin-2-one;(5S)-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)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(6-methyl-3-pyridinyl)pyrrolidin-2-one;(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one
• PubChem CID: 158763061
• Molecular Formula: C48H55N11O8S2
• Molecular Weight: 978.17 g/mol
• Exact Mass: 977.37
• IUPAC Name: (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(6-methyl-3-pyridinyl)pyrrolidin-2-one;(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one
• SMILES: Cc1ccc(N2C(=O)CC[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2[C@@H]2CCN(S(C)(=O)=O)C2)cn1.Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(=O)N1)n2[C@@H]1CCN(S(C)(=O)=O)C1
• InChI: InChI=1S/C27H30N6O4S.C21H25N5O4S/c1-16-5-7-20(14-28-16)32-24(9-10-25(32)34)27-29-22-13-19(26-17(2)30-37-18(26)3)6-8-23(22)33(27)21-11-12-31(15-21)38(4,35)36;1-12-20(13(2)30-24-12)14-4-6-18-17(10-14)23-21(16-5-7-19(27)22-16)26(18)15-8-9-25(11-15)31(3,28)29/h5-8,13-14,21,24H,9-12,15H2,1-4H3;4,6,10,15-16H,5,7-9,11H2,1-3H3,(H,22,27)/t21-,24+;15-,16+/m11/s1
• InChIKey: IOXJQLOCBMRCDT-CLQSFEKZSA-N
• XLogP: 6.55
• TPSA: 224.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.17
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(6-methyl-3-pyridinyl)pyrrolidin-2-one;(5S)-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)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(6-methyl-3-pyridinyl)pyrrolidin-2-one;(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one (CID 158763061) is (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(6-methyl-3-pyridinyl)pyrrolidin-2-one;(5S)-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)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(6-methyl-3-pyridinyl)pyrrolidin-2-one;(5S)-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)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(6-methyl-3-pyridinyl)pyrrolidin-2-one;(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one is Cc1ccc(N2C(=O)CC[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2[C@@H]2CCN(S(C)(=O)=O)C2)cn1.Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(=O)N1)n2[C@@H]1CCN(S(C)(=O)=O)C1.

What is the InChIKey of (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(6-methyl-3-pyridinyl)pyrrolidin-2-one;(5S)-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 IOXJQLOCBMRCDT-CLQSFEKZSA-N. The full InChI is InChI=1S/C27H30N6O4S.C21H25N5O4S/c1-16-5-7-20(14-28-16)32-24(9-10-25(32)34)27-29-22-13-19(26-17(2)30-37-18(26)3)6-8-23(22)33(27)21-11-12-31(15-21)38(4,35)36;1-12-20(13(2)30-24-12)14-4-6-18-17(10-14)23-21(16-5-7-19(27)22-16)26(18)15-8-9-25(11-15)31(3,28)29/h5-8,13-14,21,24H,9-12,15H2,1-4H3;4,6,10,15-16H,5,7-9,11H2,1-3H3,(H,22,27)/t21-,24+;15-,16+/m11/s1.

What are the key properties of (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(6-methyl-3-pyridinyl)pyrrolidin-2-one;(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one?

(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(6-methyl-3-pyridinyl)pyrrolidin-2-one;(5S)-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 978.17 g/mol, XLogP of 6.55, 9 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(6-methyl-3-pyridinyl)pyrrolidin-2-one;(5S)-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 158763061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).