(3S,4R)-3-benzyl-4-hydroxy-5-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-2-propan-2-ylpentanamide

C33H46N6O6S2 — CID 172919932

About (3S,4R)-3-benzyl-4-hydroxy-5-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-2-propan-2-ylpentanamide

(3S,4R)-3-benzyl-4-hydroxy-5-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-2-propan-2-ylpentanamide (PubChem CID 172919932) has the molecular formula C33H46N6O6S2 and a molecular weight of 686.90 g/mol. Its IUPAC name is (3S,4R)-3-benzyl-4-hydroxy-5-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-2-propan-2-ylpentanamide.

Molecular Properties

• Compound Name: (3S,4R)-3-benzyl-4-hydroxy-5-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-2-propan-2-ylpentanamide
• PubChem CID: 172919932
• Molecular Formula: C33H46N6O6S2
• Molecular Weight: 686.90 g/mol
• Exact Mass: 686.29
• IUPAC Name: (3S,4R)-3-benzyl-4-hydroxy-5-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-2-propan-2-ylpentanamide
• SMILES: Cc1nc(CN(C)C(=O)NC(C(N)=O)(C(C)C)[C@H](Cc2ccccc2)[C@@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(/C=N/O)cc2)cs1
• InChI: InChI=1S/C33H46N6O6S2/c1-22(2)18-39(47(44,45)28-14-12-26(13-15-28)17-35-43)20-30(40)29(16-25-10-8-7-9-11-25)33(23(3)4,31(34)41)37-32(42)38(6)19-27-21-46-24(5)36-27/h7-15,17,21-23,29-30,40,43H,16,18-20H2,1-6H3,(H2,34,41)(H,37,42)/b35-17+/t29-,30+,33?/m1/s1
• InChIKey: RXAIXQCLZXZSQC-FVNAPJNISA-N
• XLogP: 3.85
• TPSA: 178.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.90
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	4
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 (3S,4R)-3-benzyl-4-hydroxy-5-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-2-propan-2-ylpentanamide?

The IUPAC name of (3S,4R)-3-benzyl-4-hydroxy-5-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-2-propan-2-ylpentanamide (CID 172919932) is (3S,4R)-3-benzyl-4-hydroxy-5-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-2-propan-2-ylpentanamide.

What is the SMILES notation for (3S,4R)-3-benzyl-4-hydroxy-5-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-2-propan-2-ylpentanamide?

The canonical SMILES for (3S,4R)-3-benzyl-4-hydroxy-5-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-2-propan-2-ylpentanamide is Cc1nc(CN(C)C(=O)NC(C(N)=O)(C(C)C)[C@H](Cc2ccccc2)[C@@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(/C=N/O)cc2)cs1.

What is the InChIKey of (3S,4R)-3-benzyl-4-hydroxy-5-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-2-propan-2-ylpentanamide?

The InChIKey is RXAIXQCLZXZSQC-FVNAPJNISA-N. The full InChI is InChI=1S/C33H46N6O6S2/c1-22(2)18-39(47(44,45)28-14-12-26(13-15-28)17-35-43)20-30(40)29(16-25-10-8-7-9-11-25)33(23(3)4,31(34)41)37-32(42)38(6)19-27-21-46-24(5)36-27/h7-15,17,21-23,29-30,40,43H,16,18-20H2,1-6H3,(H2,34,41)(H,37,42)/b35-17+/t29-,30+,33?/m1/s1.

What are the key properties of (3S,4R)-3-benzyl-4-hydroxy-5-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-2-propan-2-ylpentanamide?

(3S,4R)-3-benzyl-4-hydroxy-5-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-2-propan-2-ylpentanamide has a molecular weight of 686.90 g/mol, XLogP of 3.85, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-3-benzyl-4-hydroxy-5-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-2-propan-2-ylpentanamide is sourced from PubChem (CID 172919932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).