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

C32H44N6O7S2 — CID 71481420

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

(2R,3S)-3-hydroxy-N-[(2S)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide (PubChem CID 71481420) has the molecular formula C32H44N6O7S2 and a molecular weight of 688.87 g/mol. Its IUPAC name is (2R,3S)-3-hydroxy-N-[(2S)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide.

Molecular Properties

• Compound Name: (2R,3S)-3-hydroxy-N-[(2S)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide
• PubChem CID: 71481420
• Molecular Formula: C32H44N6O7S2
• Molecular Weight: 688.87 g/mol
• Exact Mass: 688.27
• IUPAC Name: (2R,3S)-3-hydroxy-N-[(2S)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide
• SMILES: Cc1nc(CN(C)C(=O)N[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(O)CN(CC(C)C)S(=O)(=O)c2ccc(/C=N/O)cc2)[C@H](C)O)cs1
• InChI: InChI=1S/C32H44N6O7S2/c1-21(2)17-38(47(44,45)27-13-11-25(12-14-27)16-33-43)19-29(40)28(15-24-9-7-6-8-10-24)35-31(41)30(22(3)39)36-32(42)37(5)18-26-20-46-23(4)34-26/h6-14,16,20-22,28-30,39-40,43H,15,17-19H2,1-5H3,(H,35,41)(H,36,42)/b33-16+/t22-,28-,29?,30+/m0/s1
• InChIKey: WRVXLQNSUIPRQV-PSAVJGANSA-N
• XLogP: 2.59
• TPSA: 184.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.87
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	5
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 (2R,3S)-3-hydroxy-N-[(2S)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide?

The IUPAC name of (2R,3S)-3-hydroxy-N-[(2S)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide (CID 71481420) is (2R,3S)-3-hydroxy-N-[(2S)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide.

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

The canonical SMILES for (2R,3S)-3-hydroxy-N-[(2S)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide is Cc1nc(CN(C)C(=O)N[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(O)CN(CC(C)C)S(=O)(=O)c2ccc(/C=N/O)cc2)[C@H](C)O)cs1.

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

The InChIKey is WRVXLQNSUIPRQV-PSAVJGANSA-N. The full InChI is InChI=1S/C32H44N6O7S2/c1-21(2)17-38(47(44,45)27-13-11-25(12-14-27)16-33-43)19-29(40)28(15-24-9-7-6-8-10-24)35-31(41)30(22(3)39)36-32(42)37(5)18-26-20-46-23(4)34-26/h6-14,16,20-22,28-30,39-40,43H,15,17-19H2,1-5H3,(H,35,41)(H,36,42)/b33-16+/t22-,28-,29?,30+/m0/s1.

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

(2R,3S)-3-hydroxy-N-[(2S)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide has a molecular weight of 688.87 g/mol, XLogP of 2.59, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-3-hydroxy-N-[(2S)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide is sourced from PubChem (CID 71481420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).