(3R)-4-[2-[(1S)-3-(dimethylamino)cyclohexyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,3-thiazol-2-yl]methyl]butanamide

C29H37F3N6O4S — CID 143153973

About (3R)-4-[2-[(1S)-3-(dimethylamino)cyclohexyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,3-thiazol-2-yl]methyl]butanamide

(3R)-4-[2-[(1S)-3-(dimethylamino)cyclohexyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,3-thiazol-2-yl]methyl]butanamide (PubChem CID 143153973) has the molecular formula C29H37F3N6O4S and a molecular weight of 622.71 g/mol. Its IUPAC name is (3R)-4-[2-[(1S)-3-(dimethylamino)cyclohexyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,3-thiazol-2-yl]methyl]butanamide.

Molecular Properties

• Compound Name: (3R)-4-[2-[(1S)-3-(dimethylamino)cyclohexyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,3-thiazol-2-yl]methyl]butanamide
• PubChem CID: 143153973
• Molecular Formula: C29H37F3N6O4S
• Molecular Weight: 622.71 g/mol
• Exact Mass: 622.25
• IUPAC Name: (3R)-4-[2-[(1S)-3-(dimethylamino)cyclohexyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,3-thiazol-2-yl]methyl]butanamide
• SMILES: CN(C)C1CCC[C@H](C2CCCN2C(=O)[C@H](O)C(O)C(=O)NCc2nc(Cn3c(C(F)(F)F)nc4ccccc43)cs2)C1
• InChI: InChI=1S/C29H37F3N6O4S/c1-36(2)19-8-5-7-17(13-19)21-11-6-12-37(21)27(42)25(40)24(39)26(41)33-14-23-34-18(16-43-23)15-38-22-10-4-3-9-20(22)35-28(38)29(30,31)32/h3-4,9-10,16-17,19,21,24-25,39-40H,5-8,11-15H2,1-2H3,(H,33,41)/t17-,19?,21?,24?,25+/m0/s1
• InChIKey: LHIXTSAOAJHWMU-BYTSIJIUSA-N
• XLogP: 3.01
• TPSA: 123.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.71
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[2-[(1S)-3-(dimethylamino)cyclohexyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,3-thiazol-2-yl]methyl]butanamide?

The IUPAC name of (3R)-4-[2-[(1S)-3-(dimethylamino)cyclohexyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,3-thiazol-2-yl]methyl]butanamide (CID 143153973) is (3R)-4-[2-[(1S)-3-(dimethylamino)cyclohexyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,3-thiazol-2-yl]methyl]butanamide.

What is the SMILES notation for (3R)-4-[2-[(1S)-3-(dimethylamino)cyclohexyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,3-thiazol-2-yl]methyl]butanamide?

The canonical SMILES for (3R)-4-[2-[(1S)-3-(dimethylamino)cyclohexyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,3-thiazol-2-yl]methyl]butanamide is CN(C)C1CCC[C@H](C2CCCN2C(=O)[C@H](O)C(O)C(=O)NCc2nc(Cn3c(C(F)(F)F)nc4ccccc43)cs2)C1.

What is the InChIKey of (3R)-4-[2-[(1S)-3-(dimethylamino)cyclohexyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,3-thiazol-2-yl]methyl]butanamide?

The InChIKey is LHIXTSAOAJHWMU-BYTSIJIUSA-N. The full InChI is InChI=1S/C29H37F3N6O4S/c1-36(2)19-8-5-7-17(13-19)21-11-6-12-37(21)27(42)25(40)24(39)26(41)33-14-23-34-18(16-43-23)15-38-22-10-4-3-9-20(22)35-28(38)29(30,31)32/h3-4,9-10,16-17,19,21,24-25,39-40H,5-8,11-15H2,1-2H3,(H,33,41)/t17-,19?,21?,24?,25+/m0/s1.

What are the key properties of (3R)-4-[2-[(1S)-3-(dimethylamino)cyclohexyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,3-thiazol-2-yl]methyl]butanamide?

(3R)-4-[2-[(1S)-3-(dimethylamino)cyclohexyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,3-thiazol-2-yl]methyl]butanamide has a molecular weight of 622.71 g/mol, XLogP of 3.01, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[2-[(1S)-3-(dimethylamino)cyclohexyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,3-thiazol-2-yl]methyl]butanamide is sourced from PubChem (CID 143153973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).