(2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[4-(2-methylbenzimidazol-1-yl)phenyl]methyl]-4-oxobutanamide

C29H29ClN4O4 — CID 54584511

About (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[4-(2-methylbenzimidazol-1-yl)phenyl]methyl]-4-oxobutanamide

(2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[4-(2-methylbenzimidazol-1-yl)phenyl]methyl]-4-oxobutanamide (PubChem CID 54584511) has the molecular formula C29H29ClN4O4 and a molecular weight of 533.03 g/mol. Its IUPAC name is (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[4-(2-methylbenzimidazol-1-yl)phenyl]methyl]-4-oxobutanamide.

Molecular Properties

• Compound Name: (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[4-(2-methylbenzimidazol-1-yl)phenyl]methyl]-4-oxobutanamide
• PubChem CID: 54584511
• Molecular Formula: C29H29ClN4O4
• Molecular Weight: 533.03 g/mol
• Exact Mass: 532.19
• IUPAC Name: (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[4-(2-methylbenzimidazol-1-yl)phenyl]methyl]-4-oxobutanamide
• SMILES: Cc1nc2ccccc2n1-c1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCCC2c2cccc(Cl)c2)cc1
• InChI: InChI=1S/C29H29ClN4O4/c1-18-32-23-8-2-3-9-25(23)34(18)22-13-11-19(12-14-22)17-31-28(37)26(35)27(36)29(38)33-15-5-10-24(33)20-6-4-7-21(30)16-20/h2-4,6-9,11-14,16,24,26-27,35-36H,5,10,15,17H2,1H3,(H,31,37)/t24?,26-,27-/m1/s1
• InChIKey: RYVDXBBSZXFYKP-HUHKAINZSA-N
• XLogP: 3.69
• TPSA: 107.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.03
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[4-(2-methylbenzimidazol-1-yl)phenyl]methyl]-4-oxobutanamide?

The IUPAC name of (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[4-(2-methylbenzimidazol-1-yl)phenyl]methyl]-4-oxobutanamide (CID 54584511) is (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[4-(2-methylbenzimidazol-1-yl)phenyl]methyl]-4-oxobutanamide.

What is the SMILES notation for (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[4-(2-methylbenzimidazol-1-yl)phenyl]methyl]-4-oxobutanamide?

The canonical SMILES for (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[4-(2-methylbenzimidazol-1-yl)phenyl]methyl]-4-oxobutanamide is Cc1nc2ccccc2n1-c1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCCC2c2cccc(Cl)c2)cc1.

What is the InChIKey of (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[4-(2-methylbenzimidazol-1-yl)phenyl]methyl]-4-oxobutanamide?

The InChIKey is RYVDXBBSZXFYKP-HUHKAINZSA-N. The full InChI is InChI=1S/C29H29ClN4O4/c1-18-32-23-8-2-3-9-25(23)34(18)22-13-11-19(12-14-22)17-31-28(37)26(35)27(36)29(38)33-15-5-10-24(33)20-6-4-7-21(30)16-20/h2-4,6-9,11-14,16,24,26-27,35-36H,5,10,15,17H2,1H3,(H,31,37)/t24?,26-,27-/m1/s1.

What are the key properties of (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[4-(2-methylbenzimidazol-1-yl)phenyl]methyl]-4-oxobutanamide?

(2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[4-(2-methylbenzimidazol-1-yl)phenyl]methyl]-4-oxobutanamide has a molecular weight of 533.03 g/mol, XLogP of 3.69, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[4-(2-methylbenzimidazol-1-yl)phenyl]methyl]-4-oxobutanamide is sourced from PubChem (CID 54584511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).