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

C34H44N6O7S2 — CID 140559586

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

N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide (PubChem CID 140559586) has the molecular formula C34H44N6O7S2 and a molecular weight of 712.90 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide
• PubChem CID: 140559586
• Molecular Formula: C34H44N6O7S2
• Molecular Weight: 712.90 g/mol
• Exact Mass: 712.27
• IUPAC Name: N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide
• SMILES: Cc1nc(CN2C(=O)CN(C(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/C34H44N6O7S2/c1-22(2)17-38(49(46,47)28-13-11-26(12-14-28)16-35-45)19-30(41)29(15-25-9-7-6-8-10-25)37-33(43)32(23(3)4)40-20-31(42)39(34(40)44)18-27-21-48-24(5)36-27/h6-14,16,21-23,29-30,32,41,45H,15,17-20H2,1-5H3,(H,37,43)/b35-16+/t29-,30+,32?/m0/s1
• InChIKey: JMNUHCMPBQFECL-YCODTNASSA-N
• XLogP: 3.48
• TPSA: 172.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	712.90
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'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 N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide?

The IUPAC name of N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide (CID 140559586) is N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide.

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

The canonical SMILES for N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide is Cc1nc(CN2C(=O)CN(C(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 N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide?

The InChIKey is JMNUHCMPBQFECL-YCODTNASSA-N. The full InChI is InChI=1S/C34H44N6O7S2/c1-22(2)17-38(49(46,47)28-13-11-26(12-14-28)16-35-45)19-30(41)29(15-25-9-7-6-8-10-25)37-33(43)32(23(3)4)40-20-31(42)39(34(40)44)18-27-21-48-24(5)36-27/h6-14,16,21-23,29-30,32,41,45H,15,17-20H2,1-5H3,(H,37,43)/b35-16+/t29-,30+,32?/m0/s1.

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

N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide has a molecular weight of 712.90 g/mol, XLogP of 3.48, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide is sourced from PubChem (CID 140559586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).