(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]thiolan-2-yl]methyl]butanamide

C28H30ClF3N4O4S — CID 138105839

About (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]thiolan-2-yl]methyl]butanamide

(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]thiolan-2-yl]methyl]butanamide (PubChem CID 138105839) has the molecular formula C28H30ClF3N4O4S and a molecular weight of 611.09 g/mol. Its IUPAC name is (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]thiolan-2-yl]methyl]butanamide.

Molecular Properties

• Compound Name: (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]thiolan-2-yl]methyl]butanamide
• PubChem CID: 138105839
• Molecular Formula: C28H30ClF3N4O4S
• Molecular Weight: 611.09 g/mol
• Exact Mass: 610.16
• IUPAC Name: (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]thiolan-2-yl]methyl]butanamide
• SMILES: O=C(NCC1CCC(Cn2c(C(F)(F)F)nc3ccccc32)S1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1cccc(Cl)c1
• InChI: InChI=1S/C28H30ClF3N4O4S/c29-17-6-3-5-16(13-17)21-9-4-12-35(21)26(40)24(38)23(37)25(39)33-14-18-10-11-19(41-18)15-36-22-8-2-1-7-20(22)34-27(36)28(30,31)32/h1-3,5-8,13,18-19,21,23-24,37-38H,4,9-12,14-15H2,(H,33,39)/t18?,19?,21-,23-,24-/m1/s1
• InChIKey: QGVCNGXUZSHKFP-MUGKRUTPSA-N
• XLogP: 4.17
• TPSA: 107.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.09
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]thiolan-2-yl]methyl]butanamide?

The IUPAC name of (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]thiolan-2-yl]methyl]butanamide (CID 138105839) is (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]thiolan-2-yl]methyl]butanamide.

What is the SMILES notation for (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]thiolan-2-yl]methyl]butanamide?

The canonical SMILES for (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]thiolan-2-yl]methyl]butanamide is O=C(NCC1CCC(Cn2c(C(F)(F)F)nc3ccccc32)S1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1cccc(Cl)c1.

What is the InChIKey of (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]thiolan-2-yl]methyl]butanamide?

The InChIKey is QGVCNGXUZSHKFP-MUGKRUTPSA-N. The full InChI is InChI=1S/C28H30ClF3N4O4S/c29-17-6-3-5-16(13-17)21-9-4-12-35(21)26(40)24(38)23(37)25(39)33-14-18-10-11-19(41-18)15-36-22-8-2-1-7-20(22)34-27(36)28(30,31)32/h1-3,5-8,13,18-19,21,23-24,37-38H,4,9-12,14-15H2,(H,33,39)/t18?,19?,21-,23-,24-/m1/s1.

What are the key properties of (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]thiolan-2-yl]methyl]butanamide?

(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]thiolan-2-yl]methyl]butanamide has a molecular weight of 611.09 g/mol, XLogP of 4.17, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]thiolan-2-yl]methyl]butanamide is sourced from PubChem (CID 138105839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).