2-[3-[[2-(2-ethyl-4-pyridinyl)-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-methylpentanamide

C41H54N6O6S2 — CID 140559435

About 2-[3-[[2-(2-ethyl-4-pyridinyl)-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-methylpentanamide

2-[3-[[2-(2-ethyl-4-pyridinyl)-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-methylpentanamide (PubChem CID 140559435) has the molecular formula C41H54N6O6S2 and a molecular weight of 791.05 g/mol. Its IUPAC name is 2-[3-[[2-(2-ethyl-4-pyridinyl)-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-methylpentanamide.

Molecular Properties

• Compound Name: 2-[3-[[2-(2-ethyl-4-pyridinyl)-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-methylpentanamide
• PubChem CID: 140559435
• Molecular Formula: C41H54N6O6S2
• Molecular Weight: 791.05 g/mol
• Exact Mass: 790.35
• IUPAC Name: 2-[3-[[2-(2-ethyl-4-pyridinyl)-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-methylpentanamide
• SMILES: CCc1cc(-c2nc(CN3CCN(C(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CN(CC(C)C)S(=O)(=O)c4ccc(OC)cc4)C(C)CC)C3=O)cs2)ccn1
• InChI: InChI=1S/C41H54N6O6S2/c1-7-29(5)38(47-21-20-45(41(47)50)25-33-27-54-40(43-33)31-18-19-42-32(8-2)23-31)39(49)44-36(22-30-12-10-9-11-13-30)37(48)26-46(24-28(3)4)55(51,52)35-16-14-34(53-6)15-17-35/h9-19,23,27-29,36-38,48H,7-8,20-22,24-26H2,1-6H3,(H,44,49)/t29?,36-,37+,38?/m0/s1
• InChIKey: KREQCJHNMNWTOL-OEFRCEOESA-N
• XLogP: 5.86
• TPSA: 145.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.05
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(2-ethyl-4-pyridinyl)-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-methylpentanamide?

The IUPAC name of 2-[3-[[2-(2-ethyl-4-pyridinyl)-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-methylpentanamide (CID 140559435) is 2-[3-[[2-(2-ethyl-4-pyridinyl)-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-methylpentanamide.

What is the SMILES notation for 2-[3-[[2-(2-ethyl-4-pyridinyl)-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-methylpentanamide?

The canonical SMILES for 2-[3-[[2-(2-ethyl-4-pyridinyl)-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-methylpentanamide is CCc1cc(-c2nc(CN3CCN(C(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CN(CC(C)C)S(=O)(=O)c4ccc(OC)cc4)C(C)CC)C3=O)cs2)ccn1.

What is the InChIKey of 2-[3-[[2-(2-ethyl-4-pyridinyl)-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-methylpentanamide?

The InChIKey is KREQCJHNMNWTOL-OEFRCEOESA-N. The full InChI is InChI=1S/C41H54N6O6S2/c1-7-29(5)38(47-21-20-45(41(47)50)25-33-27-54-40(43-33)31-18-19-42-32(8-2)23-31)39(49)44-36(22-30-12-10-9-11-13-30)37(48)26-46(24-28(3)4)55(51,52)35-16-14-34(53-6)15-17-35/h9-19,23,27-29,36-38,48H,7-8,20-22,24-26H2,1-6H3,(H,44,49)/t29?,36-,37+,38?/m0/s1.

What are the key properties of 2-[3-[[2-(2-ethyl-4-pyridinyl)-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-methylpentanamide?

2-[3-[[2-(2-ethyl-4-pyridinyl)-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-methylpentanamide has a molecular weight of 791.05 g/mol, XLogP of 5.86, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[2-(2-ethyl-4-pyridinyl)-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-methylpentanamide is sourced from PubChem (CID 140559435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).