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

C35H49N7O6S2 — CID 87193738

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

(2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[[2-(methylaminomethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]butanamide (PubChem CID 87193738) has the molecular formula C35H49N7O6S2 and a molecular weight of 727.95 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[[2-(methylaminomethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[[2-(methylaminomethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]butanamide
• PubChem CID: 87193738
• Molecular Formula: C35H49N7O6S2
• Molecular Weight: 727.95 g/mol
• Exact Mass: 727.32
• IUPAC Name: (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[[2-(methylaminomethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]butanamide
• SMILES: CNCc1nc(CN2CCN([C@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(/C=N/O)cc3)C(C)C)C2=O)cs1
• InChI: InChI=1S/C35H49N7O6S2/c1-24(2)20-41(50(47,48)29-13-11-27(12-14-29)18-37-46)22-31(43)30(17-26-9-7-6-8-10-26)39-34(44)33(25(3)4)42-16-15-40(35(42)45)21-28-23-49-32(38-28)19-36-5/h6-14,18,23-25,30-31,33,36,43,46H,15-17,19-22H2,1-5H3,(H,39,44)/b37-18+/t30-,31+,33-/m0/s1
• InChIKey: GMQHTJMQZOBBEB-YVGKBDRKSA-N
• XLogP: 3.37
• TPSA: 167.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	727.95
LogP ≤ 5	3.37
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)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[[2-(methylaminomethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]butanamide?

The IUPAC name of (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[[2-(methylaminomethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]butanamide (CID 87193738) is (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[[2-(methylaminomethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]butanamide.

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

The canonical SMILES for (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[[2-(methylaminomethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]butanamide is CNCc1nc(CN2CCN([C@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(/C=N/O)cc3)C(C)C)C2=O)cs1.

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

The InChIKey is GMQHTJMQZOBBEB-YVGKBDRKSA-N. The full InChI is InChI=1S/C35H49N7O6S2/c1-24(2)20-41(50(47,48)29-13-11-27(12-14-29)18-37-46)22-31(43)30(17-26-9-7-6-8-10-26)39-34(44)33(25(3)4)42-16-15-40(35(42)45)21-28-23-49-32(38-28)19-36-5/h6-14,18,23-25,30-31,33,36,43,46H,15-17,19-22H2,1-5H3,(H,39,44)/b37-18+/t30-,31+,33-/m0/s1.

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

(2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[[2-(methylaminomethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]butanamide has a molecular weight of 727.95 g/mol, XLogP of 3.37, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[[2-(methylaminomethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]butanamide is sourced from PubChem (CID 87193738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).