2-[3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide

C36H52N6O6S2 — CID 140559306

About 2-[3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide

2-[3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide (PubChem CID 140559306) has the molecular formula C36H52N6O6S2 and a molecular weight of 728.98 g/mol. Its IUPAC name is 2-[3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: 2-[3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide
• PubChem CID: 140559306
• Molecular Formula: C36H52N6O6S2
• Molecular Weight: 728.98 g/mol
• Exact Mass: 728.34
• IUPAC Name: 2-[3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C(C(C)C)N2CCN(Cc3csc(CN(C)C)n3)C2=O)cc1
• InChI: InChI=1S/C36H52N6O6S2/c1-25(2)20-41(50(46,47)30-15-13-29(48-7)14-16-30)22-32(43)31(19-27-11-9-8-10-12-27)38-35(44)34(26(3)4)42-18-17-40(36(42)45)21-28-24-49-33(37-28)23-39(5)6/h8-16,24-26,31-32,34,43H,17-23H2,1-7H3,(H,38,44)/t31-,32+,34?/m0/s1
• InChIKey: ZMDKWHDJDNKWPV-MCYVLLSASA-N
• XLogP: 3.91
• TPSA: 135.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	728.98
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide?

The IUPAC name of 2-[3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide (CID 140559306) is 2-[3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide.

What is the SMILES notation for 2-[3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide?

The canonical SMILES for 2-[3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C(C(C)C)N2CCN(Cc3csc(CN(C)C)n3)C2=O)cc1.

What is the InChIKey of 2-[3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide?

The InChIKey is ZMDKWHDJDNKWPV-MCYVLLSASA-N. The full InChI is InChI=1S/C36H52N6O6S2/c1-25(2)20-41(50(46,47)30-15-13-29(48-7)14-16-30)22-32(43)31(19-27-11-9-8-10-12-27)38-35(44)34(26(3)4)42-18-17-40(36(42)45)21-28-24-49-33(37-28)23-39(5)6/h8-16,24-26,31-32,34,43H,17-23H2,1-7H3,(H,38,44)/t31-,32+,34?/m0/s1.

What are the key properties of 2-[3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide?

2-[3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide has a molecular weight of 728.98 g/mol, XLogP of 3.91, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 140559306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).