(2S)-2-[3-[[2-[(1S)-1-acetamidoethyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide

C38H53N7O7S2 — CID 173028647

About (2S)-2-[3-[[2-[(1S)-1-acetamidoethyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide

(2S)-2-[3-[[2-[(1S)-1-acetamidoethyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide (PubChem CID 173028647) has the molecular formula C38H53N7O7S2 and a molecular weight of 784.02 g/mol. Its IUPAC name is (2S)-2-[3-[[2-[(1S)-1-acetamidoethyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[3-[[2-[(1S)-1-acetamidoethyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide
• PubChem CID: 173028647
• Molecular Formula: C38H53N7O7S2
• Molecular Weight: 784.02 g/mol
• Exact Mass: 783.34
• IUPAC Name: (2S)-2-[3-[[2-[(1S)-1-acetamidoethyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide
• SMILES: CC(=O)N[C@@H](C)c1nc(CN2CCN([C@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(C=NO)cc3)C(C)(C)C)C2=O)cs1
• InChI: InChI=1S/C38H53N7O7S2/c1-25(2)21-44(54(51,52)31-15-13-29(14-16-31)20-39-50)23-33(47)32(19-28-11-9-8-10-12-28)42-35(48)34(38(5,6)7)45-18-17-43(37(45)49)22-30-24-53-36(41-30)26(3)40-27(4)46/h8-16,20,24-26,32-34,47,50H,17-19,21-23H2,1-7H3,(H,40,46)(H,42,48)/t26-,32-,33+,34+/m0/s1
• InChIKey: QOFXEVBQTRDWQW-SKQHJFOWSA-N
• XLogP: 4.24
• TPSA: 184.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	784.02
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[3-[[2-[(1S)-1-acetamidoethyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide (CID 173028647) is (2S)-2-[3-[[2-[(1S)-1-acetamidoethyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide.

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

The canonical SMILES for (2S)-2-[3-[[2-[(1S)-1-acetamidoethyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide is CC(=O)N[C@@H](C)c1nc(CN2CCN([C@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(C=NO)cc3)C(C)(C)C)C2=O)cs1.

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

The InChIKey is QOFXEVBQTRDWQW-SKQHJFOWSA-N. The full InChI is InChI=1S/C38H53N7O7S2/c1-25(2)21-44(54(51,52)31-15-13-29(14-16-31)20-39-50)23-33(47)32(19-28-11-9-8-10-12-28)42-35(48)34(38(5,6)7)45-18-17-43(37(45)49)22-30-24-53-36(41-30)26(3)40-27(4)46/h8-16,20,24-26,32-34,47,50H,17-19,21-23H2,1-7H3,(H,40,46)(H,42,48)/t26-,32-,33+,34+/m0/s1.

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

(2S)-2-[3-[[2-[(1S)-1-acetamidoethyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide has a molecular weight of 784.02 g/mol, XLogP of 4.24, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[[2-[(1S)-1-acetamidoethyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 173028647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).