(2S)-N-[(2S,3S)-4-[2,2-dimethylpropyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide

C35H48N6O6S2 — CID 87193692

About (2S)-N-[(2S,3S)-4-[2,2-dimethylpropyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide

(2S)-N-[(2S,3S)-4-[2,2-dimethylpropyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide (PubChem CID 87193692) has the molecular formula C35H48N6O6S2 and a molecular weight of 712.94 g/mol. Its IUPAC name is (2S)-N-[(2S,3S)-4-[2,2-dimethylpropyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,3S)-4-[2,2-dimethylpropyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide
• PubChem CID: 87193692
• Molecular Formula: C35H48N6O6S2
• Molecular Weight: 712.94 g/mol
• Exact Mass: 712.31
• IUPAC Name: (2S)-N-[(2S,3S)-4-[2,2-dimethylpropyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide
• SMILES: Cc1nc(CN2CCN([C@H](C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)CN(CC(C)(C)C)S(=O)(=O)c3ccc(/C=N/O)cc3)C(C)C)C2=O)cs1
• InChI: InChI=1S/C35H48N6O6S2/c1-24(2)32(41-17-16-39(34(41)44)20-28-22-48-25(3)37-28)33(43)38-30(18-26-10-8-7-9-11-26)31(42)21-40(23-35(4,5)6)49(46,47)29-14-12-27(13-15-29)19-36-45/h7-15,19,22,24,30-32,42,45H,16-18,20-21,23H2,1-6H3,(H,38,43)/b36-19+/t30-,31-,32-/m0/s1
• InChIKey: REICXFJAXRFZEZ-VWHLAZSCSA-N
• XLogP: 4.35
• TPSA: 155.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	712.94
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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,3S)-4-[2,2-dimethylpropyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide?

The IUPAC name of (2S)-N-[(2S,3S)-4-[2,2-dimethylpropyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide (CID 87193692) is (2S)-N-[(2S,3S)-4-[2,2-dimethylpropyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide.

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

The canonical SMILES for (2S)-N-[(2S,3S)-4-[2,2-dimethylpropyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide is Cc1nc(CN2CCN([C@H](C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)CN(CC(C)(C)C)S(=O)(=O)c3ccc(/C=N/O)cc3)C(C)C)C2=O)cs1.

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

The InChIKey is REICXFJAXRFZEZ-VWHLAZSCSA-N. The full InChI is InChI=1S/C35H48N6O6S2/c1-24(2)32(41-17-16-39(34(41)44)20-28-22-48-25(3)37-28)33(43)38-30(18-26-10-8-7-9-11-26)31(42)21-40(23-35(4,5)6)49(46,47)29-14-12-27(13-15-29)19-36-45/h7-15,19,22,24,30-32,42,45H,16-18,20-21,23H2,1-6H3,(H,38,43)/b36-19+/t30-,31-,32-/m0/s1.

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

(2S)-N-[(2S,3S)-4-[2,2-dimethylpropyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide has a molecular weight of 712.94 g/mol, XLogP of 4.35, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,3S)-4-[2,2-dimethylpropyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide is sourced from PubChem (CID 87193692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).