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

C38H51N5O7S — CID 173028975

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

(2S,3S)-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[3-(hydroxymethyl)phenyl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanamide (PubChem CID 173028975) has the molecular formula C38H51N5O7S and a molecular weight of 721.92 g/mol. Its IUPAC name is (2S,3S)-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[3-(hydroxymethyl)phenyl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanamide.

Molecular Properties

• Compound Name: (2S,3S)-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[3-(hydroxymethyl)phenyl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanamide
• PubChem CID: 173028975
• Molecular Formula: C38H51N5O7S
• Molecular Weight: 721.92 g/mol
• Exact Mass: 721.35
• IUPAC Name: (2S,3S)-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[3-(hydroxymethyl)phenyl]methyl]-2-oxoimidazolidin-1-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(Cc2cccc(CO)c2)C1=O
• InChI: InChI=1S/C38H51N5O7S/c1-5-28(4)36(43-19-18-41(38(43)47)24-31-12-9-13-32(20-31)26-44)37(46)40-34(21-29-10-7-6-8-11-29)35(45)25-42(23-27(2)3)51(49,50)33-16-14-30(15-17-33)22-39-48/h6-17,20,22,27-28,34-36,44-45,48H,5,18-19,21,23-26H2,1-4H3,(H,40,46)/t28-,34-,35-,36-/m0/s1
• InChIKey: URRXISHBDALQDY-KNNPLYPDSA-N
• XLogP: 4.07
• TPSA: 163.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	721.92
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of (2S,3S)-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[3-(hydroxymethyl)phenyl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanamide (CID 173028975) is (2S,3S)-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[3-(hydroxymethyl)phenyl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanamide.

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

The canonical SMILES for (2S,3S)-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[3-(hydroxymethyl)phenyl]methyl]-2-oxoimidazolidin-1-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(Cc2cccc(CO)c2)C1=O.

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

The InChIKey is URRXISHBDALQDY-KNNPLYPDSA-N. The full InChI is InChI=1S/C38H51N5O7S/c1-5-28(4)36(43-19-18-41(38(43)47)24-31-12-9-13-32(20-31)26-44)37(46)40-34(21-29-10-7-6-8-11-29)35(45)25-42(23-27(2)3)51(49,50)33-16-14-30(15-17-33)22-39-48/h6-17,20,22,27-28,34-36,44-45,48H,5,18-19,21,23-26H2,1-4H3,(H,40,46)/t28-,34-,35-,36-/m0/s1.

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

(2S,3S)-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[3-(hydroxymethyl)phenyl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanamide has a molecular weight of 721.92 g/mol, XLogP of 4.07, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[3-(hydroxymethyl)phenyl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanamide is sourced from PubChem (CID 173028975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).