N-[[4-[(5-chloro-2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;N-[[4-[(6-chloro-2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide

C58H66Cl2N12O8S2 — CID 157373238

About N-[[4-[(5-chloro-2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;N-[[4-[(6-chloro-2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide

N-[[4-[(5-chloro-2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;N-[[4-[(6-chloro-2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide (PubChem CID 157373238) has the molecular formula C58H66Cl2N12O8S2 and a molecular weight of 1194.28 g/mol. Its IUPAC name is N-[[4-[(5-chloro-2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;N-[[4-[(6-chloro-2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide.

Molecular Properties

• Compound Name: N-[[4-[(5-chloro-2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;N-[[4-[(6-chloro-2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide
• PubChem CID: 157373238
• Molecular Formula: C58H66Cl2N12O8S2
• Molecular Weight: 1194.28 g/mol
• Exact Mass: 1192.39
• IUPAC Name: N-[[4-[(5-chloro-2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;N-[[4-[(6-chloro-2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide
• SMILES: Cc1nc2cc(Cl)ccc2n1Cc1csc(CNC(=O)C(O)C(O)C(=O)N2CCCC2c2cccc(N(C)C)c2)n1.Cc1nc2ccc(Cl)cc2n1Cc1csc(CNC(=O)C(O)C(O)C(=O)N2CCCC2c2cccc(N(C)C)c2)n1
• InChI: InChI=1S/2C29H33ClN6O4S/c1-17-32-22-13-19(30)9-10-24(22)36(17)15-20-16-41-25(33-20)14-31-28(39)26(37)27(38)29(40)35-11-5-8-23(35)18-6-4-7-21(12-18)34(2)3;1-17-32-22-10-9-19(30)13-24(22)36(17)15-20-16-41-25(33-20)14-31-28(39)26(37)27(38)29(40)35-11-5-8-23(35)18-6-4-7-21(12-18)34(2)3/h2*4,6-7,9-10,12-13,16,23,26-27,37-38H,5,8,11,14-15H2,1-3H3,(H,31,39)
• InChIKey: BJZYIYHBFDIRII-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 247.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1194.28
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(5-chloro-2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;N-[[4-[(6-chloro-2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide?

The IUPAC name of N-[[4-[(5-chloro-2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;N-[[4-[(6-chloro-2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide (CID 157373238) is N-[[4-[(5-chloro-2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;N-[[4-[(6-chloro-2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide.

What is the SMILES notation for N-[[4-[(5-chloro-2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;N-[[4-[(6-chloro-2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide?

The canonical SMILES for N-[[4-[(5-chloro-2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;N-[[4-[(6-chloro-2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide is Cc1nc2cc(Cl)ccc2n1Cc1csc(CNC(=O)C(O)C(O)C(=O)N2CCCC2c2cccc(N(C)C)c2)n1.Cc1nc2ccc(Cl)cc2n1Cc1csc(CNC(=O)C(O)C(O)C(=O)N2CCCC2c2cccc(N(C)C)c2)n1.

What is the InChIKey of N-[[4-[(5-chloro-2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;N-[[4-[(6-chloro-2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide?

The InChIKey is BJZYIYHBFDIRII-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H33ClN6O4S/c1-17-32-22-13-19(30)9-10-24(22)36(17)15-20-16-41-25(33-20)14-31-28(39)26(37)27(38)29(40)35-11-5-8-23(35)18-6-4-7-21(12-18)34(2)3;1-17-32-22-10-9-19(30)13-24(22)36(17)15-20-16-41-25(33-20)14-31-28(39)26(37)27(38)29(40)35-11-5-8-23(35)18-6-4-7-21(12-18)34(2)3/h2*4,6-7,9-10,12-13,16,23,26-27,37-38H,5,8,11,14-15H2,1-3H3,(H,31,39).

What are the key properties of N-[[4-[(5-chloro-2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;N-[[4-[(6-chloro-2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide?

N-[[4-[(5-chloro-2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;N-[[4-[(6-chloro-2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide has a molecular weight of 1194.28 g/mol, XLogP of 6.54, 18 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(5-chloro-2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;N-[[4-[(6-chloro-2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide is sourced from PubChem (CID 157373238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).