(2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide

C28H29ClN4O4S — CID 58751817

About (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide

(2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide (PubChem CID 58751817) has the molecular formula C28H29ClN4O4S and a molecular weight of 553.08 g/mol. Its IUPAC name is (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide.

Molecular Properties

• Compound Name: (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide
• PubChem CID: 58751817
• Molecular Formula: C28H29ClN4O4S
• Molecular Weight: 553.08 g/mol
• Exact Mass: 552.16
• IUPAC Name: (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide
• SMILES: Cc1nc2ccccc2n1Cc1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCCC2c2cccc(Cl)c2)s1
• InChI: InChI=1S/C28H29ClN4O4S/c1-17-31-22-8-2-3-9-24(22)33(17)16-21-12-11-20(38-21)15-30-27(36)25(34)26(35)28(37)32-13-5-10-23(32)18-6-4-7-19(29)14-18/h2-4,6-9,11-12,14,23,25-26,34-35H,5,10,13,15-16H2,1H3,(H,30,36)/t23?,25-,26-/m1/s1
• InChIKey: FYWKHBUXBKRZTF-NYJWAPBASA-N
• XLogP: 3.81
• TPSA: 107.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.08
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide?

The IUPAC name of (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide (CID 58751817) is (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide.

What is the SMILES notation for (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide?

The canonical SMILES for (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide is Cc1nc2ccccc2n1Cc1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCCC2c2cccc(Cl)c2)s1.

What is the InChIKey of (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide?

The InChIKey is FYWKHBUXBKRZTF-NYJWAPBASA-N. The full InChI is InChI=1S/C28H29ClN4O4S/c1-17-31-22-8-2-3-9-24(22)33(17)16-21-12-11-20(38-21)15-30-27(36)25(34)26(35)28(37)32-13-5-10-23(32)18-6-4-7-19(29)14-18/h2-4,6-9,11-12,14,23,25-26,34-35H,5,10,13,15-16H2,1H3,(H,30,36)/t23?,25-,26-/m1/s1.

What are the key properties of (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide?

(2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide has a molecular weight of 553.08 g/mol, XLogP of 3.81, 8 rotatable bonds, 3 hydrogen bond donors, and 7 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-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide is sourced from PubChem (CID 58751817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).