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

C33H46N6O6S2 — CID 87193999

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

(2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide (PubChem CID 87193999) has the molecular formula C33H46N6O6S2 and a molecular weight of 686.90 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide
• PubChem CID: 87193999
• Molecular Formula: C33H46N6O6S2
• Molecular Weight: 686.90 g/mol
• Exact Mass: 686.29
• IUPAC Name: (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-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@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(/C=N/O)cc2)C(C)C)cs1
• InChI: InChI=1S/C33H46N6O6S2/c1-22(2)18-39(47(44,45)28-14-12-26(13-15-28)17-34-43)20-30(40)29(16-25-10-8-7-9-11-25)36-32(41)31(23(3)4)37-33(42)38(6)19-27-21-46-24(5)35-27/h7-15,17,21-23,29-31,40,43H,16,18-20H2,1-6H3,(H,36,41)(H,37,42)/b34-17+/t29-,30+,31-/m0/s1
• InChIKey: FNQIHIBQCARNTQ-RAVYMJEESA-N
• XLogP: 3.86
• TPSA: 164.53 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	3.86
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 (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide?

The IUPAC name of (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide (CID 87193999) is (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide.

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

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

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

The InChIKey is FNQIHIBQCARNTQ-RAVYMJEESA-N. The full InChI is InChI=1S/C33H46N6O6S2/c1-22(2)18-39(47(44,45)28-14-12-26(13-15-28)17-34-43)20-30(40)29(16-25-10-8-7-9-11-25)36-32(41)31(23(3)4)37-33(42)38(6)19-27-21-46-24(5)35-27/h7-15,17,21-23,29-31,40,43H,16,18-20H2,1-6H3,(H,36,41)(H,37,42)/b34-17+/t29-,30+,31-/m0/s1.

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

(2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide has a molecular weight of 686.90 g/mol, XLogP of 3.86, 16 rotatable bonds, 4 hydrogen bond donors, and 9 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-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide is sourced from PubChem (CID 87193999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).