(3R)-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-3-hydroxy-N-[[4-[(2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxobutanamide

C29H34N6O3S — CID 70329162

About (3R)-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-3-hydroxy-N-[[4-[(2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxobutanamide

(3R)-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-3-hydroxy-N-[[4-[(2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxobutanamide (PubChem CID 70329162) has the molecular formula C29H34N6O3S and a molecular weight of 546.70 g/mol. Its IUPAC name is (3R)-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-3-hydroxy-N-[[4-[(2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxobutanamide.

Molecular Properties

• Compound Name: (3R)-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-3-hydroxy-N-[[4-[(2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxobutanamide
• PubChem CID: 70329162
• Molecular Formula: C29H34N6O3S
• Molecular Weight: 546.70 g/mol
• Exact Mass: 546.24
• IUPAC Name: (3R)-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-3-hydroxy-N-[[4-[(2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxobutanamide
• SMILES: Cc1nc2ccccc2n1Cc1csc(CNC(=O)C[C@@H](O)C(=O)N2CCCC2c2cccc(N(C)C)c2)n1
• InChI: InChI=1S/C29H34N6O3S/c1-19-31-23-10-4-5-11-25(23)35(19)17-21-18-39-28(32-21)16-30-27(37)15-26(36)29(38)34-13-7-12-24(34)20-8-6-9-22(14-20)33(2)3/h4-6,8-11,14,18,24,26,36H,7,12-13,15-17H2,1-3H3,(H,30,37)/t24?,26-/m1/s1
• InChIKey: TVRAXNYDYYDMHJ-JUERFOTFSA-N
• XLogP: 3.65
• TPSA: 103.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.70
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (3R)-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-3-hydroxy-N-[[4-[(2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxobutanamide (CID 70329162) is (3R)-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-3-hydroxy-N-[[4-[(2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxobutanamide.

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

The canonical SMILES for (3R)-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-3-hydroxy-N-[[4-[(2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxobutanamide is Cc1nc2ccccc2n1Cc1csc(CNC(=O)C[C@@H](O)C(=O)N2CCCC2c2cccc(N(C)C)c2)n1.

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

The InChIKey is TVRAXNYDYYDMHJ-JUERFOTFSA-N. The full InChI is InChI=1S/C29H34N6O3S/c1-19-31-23-10-4-5-11-25(23)35(19)17-21-18-39-28(32-21)16-30-27(37)15-26(36)29(38)34-13-7-12-24(34)20-8-6-9-22(14-20)33(2)3/h4-6,8-11,14,18,24,26,36H,7,12-13,15-17H2,1-3H3,(H,30,37)/t24?,26-/m1/s1.

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

(3R)-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-3-hydroxy-N-[[4-[(2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxobutanamide has a molecular weight of 546.70 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-3-hydroxy-N-[[4-[(2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxobutanamide is sourced from PubChem (CID 70329162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).