(2S)-N-[(2S,3S)-4-[(3,4-dimethoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide

C35H49N5O7S2 — CID 66891759

About (2S)-N-[(2S,3S)-4-[(3,4-dimethoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide

(2S)-N-[(2S,3S)-4-[(3,4-dimethoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide (PubChem CID 66891759) has the molecular formula C35H49N5O7S2 and a molecular weight of 715.94 g/mol. Its IUPAC name is (2S)-N-[(2S,3S)-4-[(3,4-dimethoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,3S)-4-[(3,4-dimethoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide
• PubChem CID: 66891759
• Molecular Formula: C35H49N5O7S2
• Molecular Weight: 715.94 g/mol
• Exact Mass: 715.31
• IUPAC Name: (2S)-N-[(2S,3S)-4-[(3,4-dimethoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N2CCN(Cc3csc(C)n3)C2=O)cc1OC
• InChI: InChI=1S/C35H49N5O7S2/c1-23(2)19-39(49(44,45)28-13-14-31(46-6)32(18-28)47-7)21-30(41)29(17-26-11-9-8-10-12-26)37-34(42)33(24(3)4)40-16-15-38(35(40)43)20-27-22-48-25(5)36-27/h8-14,18,22-24,29-30,33,41H,15-17,19-21H2,1-7H3,(H,37,42)/t29-,30-,33-/m0/s1
• InChIKey: XYNOYGKENMBGFN-NGCAANIMSA-N
• XLogP: 4.17
• TPSA: 141.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	715.94
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(2S,3S)-4-[(3,4-dimethoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide (CID 66891759) is (2S)-N-[(2S,3S)-4-[(3,4-dimethoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide.

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

The canonical SMILES for (2S)-N-[(2S,3S)-4-[(3,4-dimethoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N2CCN(Cc3csc(C)n3)C2=O)cc1OC.

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

The InChIKey is XYNOYGKENMBGFN-NGCAANIMSA-N. The full InChI is InChI=1S/C35H49N5O7S2/c1-23(2)19-39(49(44,45)28-13-14-31(46-6)32(18-28)47-7)21-30(41)29(17-26-11-9-8-10-12-26)37-34(42)33(24(3)4)40-16-15-38(35(40)43)20-27-22-48-25(5)36-27/h8-14,18,22-24,29-30,33,41H,15-17,19-21H2,1-7H3,(H,37,42)/t29-,30-,33-/m0/s1.

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

(2S)-N-[(2S,3S)-4-[(3,4-dimethoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide has a molecular weight of 715.94 g/mol, XLogP of 4.17, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,3S)-4-[(3,4-dimethoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide is sourced from PubChem (CID 66891759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).