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

C38H53N7O7S2 — CID 173028859

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

(2S,3S)-2-[3-[[2-[[acetyl(methyl)amino]methyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide (PubChem CID 173028859) has the molecular formula C38H53N7O7S2 and a molecular weight of 784.02 g/mol. Its IUPAC name is (2S,3S)-2-[3-[[2-[[acetyl(methyl)amino]methyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide.

Molecular Properties

• Compound Name: (2S,3S)-2-[3-[[2-[[acetyl(methyl)amino]methyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide
• PubChem CID: 173028859
• Molecular Formula: C38H53N7O7S2
• Molecular Weight: 784.02 g/mol
• Exact Mass: 783.34
• IUPAC Name: (2S,3S)-2-[3-[[2-[[acetyl(methyl)amino]methyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide
• SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(C=NO)cc1)N1CCN(Cc2csc(CN(C)C(C)=O)n2)C1=O
• InChI: InChI=1S/C38H53N7O7S2/c1-7-27(4)36(45-18-17-43(38(45)49)22-31-25-53-35(40-31)24-42(6)28(5)46)37(48)41-33(19-29-11-9-8-10-12-29)34(47)23-44(21-26(2)3)54(51,52)32-15-13-30(14-16-32)20-39-50/h8-16,20,25-27,33-34,36,47,50H,7,17-19,21-24H2,1-6H3,(H,41,48)/t27-,33-,34-,36-/m0/s1
• InChIKey: PZCMNKDMNWGTME-SDWZQKNDSA-N
• XLogP: 4.02
• TPSA: 176.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	784.02
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
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,3S)-2-[3-[[2-[[acetyl(methyl)amino]methyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide?

The IUPAC name of (2S,3S)-2-[3-[[2-[[acetyl(methyl)amino]methyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide (CID 173028859) is (2S,3S)-2-[3-[[2-[[acetyl(methyl)amino]methyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide.

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

The canonical SMILES for (2S,3S)-2-[3-[[2-[[acetyl(methyl)amino]methyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide is CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(C=NO)cc1)N1CCN(Cc2csc(CN(C)C(C)=O)n2)C1=O.

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

The InChIKey is PZCMNKDMNWGTME-SDWZQKNDSA-N. The full InChI is InChI=1S/C38H53N7O7S2/c1-7-27(4)36(45-18-17-43(38(45)49)22-31-25-53-35(40-31)24-42(6)28(5)46)37(48)41-33(19-29-11-9-8-10-12-29)34(47)23-44(21-26(2)3)54(51,52)32-15-13-30(14-16-32)20-39-50/h8-16,20,25-27,33-34,36,47,50H,7,17-19,21-24H2,1-6H3,(H,41,48)/t27-,33-,34-,36-/m0/s1.

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

(2S,3S)-2-[3-[[2-[[acetyl(methyl)amino]methyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide has a molecular weight of 784.02 g/mol, XLogP of 4.02, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[3-[[2-[[acetyl(methyl)amino]methyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide is sourced from PubChem (CID 173028859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).