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

C33H44N6O7S2 — CID 87192737

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

(2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methoxyethyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide (PubChem CID 87192737) has the molecular formula C33H44N6O7S2 and a molecular weight of 700.88 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methoxyethyl)amino]-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,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methoxyethyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide
• PubChem CID: 87192737
• Molecular Formula: C33H44N6O7S2
• Molecular Weight: 700.88 g/mol
• Exact Mass: 700.27
• IUPAC Name: (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methoxyethyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide
• SMILES: COCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCN(Cc2csc(C)n2)C1=O)S(=O)(=O)c1ccc(/C=N/O)cc1
• InChI: InChI=1S/C33H44N6O7S2/c1-23(2)31(39-15-14-37(33(39)42)20-27-22-47-24(3)35-27)32(41)36-29(18-25-8-6-5-7-9-25)30(40)21-38(16-17-46-4)48(44,45)28-12-10-26(11-13-28)19-34-43/h5-13,19,22-23,29-31,40,43H,14-18,20-21H2,1-4H3,(H,36,41)/b34-19+/t29-,30+,31-/m0/s1
• InChIKey: VBLVQOICGBCANK-IRRPAXTKSA-N
• XLogP: 2.95
• TPSA: 164.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.88
LogP ≤ 5	2.95
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)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methoxyethyl)amino]-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,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methoxyethyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide (CID 87192737) is (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methoxyethyl)amino]-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,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methoxyethyl)amino]-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,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methoxyethyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide is COCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCN(Cc2csc(C)n2)C1=O)S(=O)(=O)c1ccc(/C=N/O)cc1.

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

The InChIKey is VBLVQOICGBCANK-IRRPAXTKSA-N. The full InChI is InChI=1S/C33H44N6O7S2/c1-23(2)31(39-15-14-37(33(39)42)20-27-22-47-24(3)35-27)32(41)36-29(18-25-8-6-5-7-9-25)30(40)21-38(16-17-46-4)48(44,45)28-12-10-26(11-13-28)19-34-43/h5-13,19,22-23,29-31,40,43H,14-18,20-21H2,1-4H3,(H,36,41)/b34-19+/t29-,30+,31-/m0/s1.

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

(2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methoxyethyl)amino]-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 700.88 g/mol, XLogP of 2.95, 17 rotatable bonds, 3 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-methoxyethyl)amino]-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 87192737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).