[(1R,3R)-3-[2-[(2S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclopentyl] acetate;[(1R,3R)-3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-5-oxopyrrolidin-2-yl]benzimidazol-1-yl]cyclopentyl] acetate

C53H57ClN8O8 — CID 161286642

About [(1R,3R)-3-[2-[(2S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclopentyl] acetate;[(1R,3R)-3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-5-oxopyrrolidin-2-yl]benzimidazol-1-yl]cyclopentyl] acetate

[(1R,3R)-3-[2-[(2S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclopentyl] acetate;[(1R,3R)-3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-5-oxopyrrolidin-2-yl]benzimidazol-1-yl]cyclopentyl] acetate (PubChem CID 161286642) has the molecular formula C53H57ClN8O8 and a molecular weight of 969.54 g/mol. Its IUPAC name is [(1R,3R)-3-[2-[(2S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclopentyl] acetate;[(1R,3R)-3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-5-oxopyrrolidin-2-yl]benzimidazol-1-yl]cyclopentyl] acetate.

Molecular Properties

• Compound Name: [(1R,3R)-3-[2-[(2S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclopentyl] acetate;[(1R,3R)-3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-5-oxopyrrolidin-2-yl]benzimidazol-1-yl]cyclopentyl] acetate
• PubChem CID: 161286642
• Molecular Formula: C53H57ClN8O8
• Molecular Weight: 969.54 g/mol
• Exact Mass: 968.40
• IUPAC Name: [(1R,3R)-3-[2-[(2S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclopentyl] acetate;[(1R,3R)-3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-5-oxopyrrolidin-2-yl]benzimidazol-1-yl]cyclopentyl] acetate
• SMILES: CC(=O)O[C@@H]1CC[C@@H](n2c([C@@H]3CCC(=O)N3)nc3cc(-c4c(C)noc4C)ccc32)C1.CC(=O)O[C@@H]1CC[C@@H](n2c([C@@H]3CCC(=O)N3c3ccc(C)c(Cl)c3)nc3cc(-c4c(C)noc4C)ccc32)C1
• InChI: InChI=1S/C30H31ClN4O4.C23H26N4O4/c1-16-5-7-22(15-24(16)31)34-27(11-12-28(34)37)30-32-25-13-20(29-17(2)33-39-18(29)3)6-10-26(25)35(30)21-8-9-23(14-21)38-19(4)36;1-12-22(13(2)31-26-12)15-4-8-20-19(10-15)25-23(18-7-9-21(29)24-18)27(20)16-5-6-17(11-16)30-14(3)28/h5-7,10,13,15,21,23,27H,8-9,11-12,14H2,1-4H3;4,8,10,16-18H,5-7,9,11H2,1-3H3,(H,24,29)/t21-,23-,27+;16-,17-,18+/m11/s1
• InChIKey: VFUQRRBTPOMWHA-MKWJXDSVSA-N
• XLogP: 10.71
• TPSA: 189.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.54
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-3-[2-[(2S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclopentyl] acetate;[(1R,3R)-3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-5-oxopyrrolidin-2-yl]benzimidazol-1-yl]cyclopentyl] acetate?

The IUPAC name of [(1R,3R)-3-[2-[(2S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclopentyl] acetate;[(1R,3R)-3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-5-oxopyrrolidin-2-yl]benzimidazol-1-yl]cyclopentyl] acetate (CID 161286642) is [(1R,3R)-3-[2-[(2S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclopentyl] acetate;[(1R,3R)-3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-5-oxopyrrolidin-2-yl]benzimidazol-1-yl]cyclopentyl] acetate.

What is the SMILES notation for [(1R,3R)-3-[2-[(2S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclopentyl] acetate;[(1R,3R)-3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-5-oxopyrrolidin-2-yl]benzimidazol-1-yl]cyclopentyl] acetate?

The canonical SMILES for [(1R,3R)-3-[2-[(2S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclopentyl] acetate;[(1R,3R)-3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-5-oxopyrrolidin-2-yl]benzimidazol-1-yl]cyclopentyl] acetate is CC(=O)O[C@@H]1CC[C@@H](n2c([C@@H]3CCC(=O)N3)nc3cc(-c4c(C)noc4C)ccc32)C1.CC(=O)O[C@@H]1CC[C@@H](n2c([C@@H]3CCC(=O)N3c3ccc(C)c(Cl)c3)nc3cc(-c4c(C)noc4C)ccc32)C1.

What is the InChIKey of [(1R,3R)-3-[2-[(2S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclopentyl] acetate;[(1R,3R)-3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-5-oxopyrrolidin-2-yl]benzimidazol-1-yl]cyclopentyl] acetate?

The InChIKey is VFUQRRBTPOMWHA-MKWJXDSVSA-N. The full InChI is InChI=1S/C30H31ClN4O4.C23H26N4O4/c1-16-5-7-22(15-24(16)31)34-27(11-12-28(34)37)30-32-25-13-20(29-17(2)33-39-18(29)3)6-10-26(25)35(30)21-8-9-23(14-21)38-19(4)36;1-12-22(13(2)31-26-12)15-4-8-20-19(10-15)25-23(18-7-9-21(29)24-18)27(20)16-5-6-17(11-16)30-14(3)28/h5-7,10,13,15,21,23,27H,8-9,11-12,14H2,1-4H3;4,8,10,16-18H,5-7,9,11H2,1-3H3,(H,24,29)/t21-,23-,27+;16-,17-,18+/m11/s1.

What are the key properties of [(1R,3R)-3-[2-[(2S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclopentyl] acetate;[(1R,3R)-3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-5-oxopyrrolidin-2-yl]benzimidazol-1-yl]cyclopentyl] acetate?

[(1R,3R)-3-[2-[(2S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclopentyl] acetate;[(1R,3R)-3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-5-oxopyrrolidin-2-yl]benzimidazol-1-yl]cyclopentyl] acetate has a molecular weight of 969.54 g/mol, XLogP of 10.71, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R)-3-[2-[(2S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclopentyl] acetate;[(1R,3R)-3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-5-oxopyrrolidin-2-yl]benzimidazol-1-yl]cyclopentyl] acetate is sourced from PubChem (CID 161286642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).