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

C33H44N6O7S2 — CID 87193672

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

(2S,3R)-N-[(2S,3R)-4-[cyclobutylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxy-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide (PubChem CID 87193672) has the molecular formula C33H44N6O7S2 and a molecular weight of 700.88 g/mol. Its IUPAC name is (2S,3R)-N-[(2S,3R)-4-[cyclobutylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxy-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S,3R)-N-[(2S,3R)-4-[cyclobutylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxy-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide
• PubChem CID: 87193672
• Molecular Formula: C33H44N6O7S2
• Molecular Weight: 700.88 g/mol
• Exact Mass: 700.27
• IUPAC Name: (2S,3R)-N-[(2S,3R)-4-[cyclobutylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxy-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(CC2CCC2)S(=O)(=O)c2ccc(/C=N/O)cc2)[C@@H](C)O)cs1
• InChI: InChI=1S/C33H44N6O7S2/c1-22(40)31(37-33(43)38(3)19-27-21-47-23(2)35-27)32(42)36-29(16-24-8-5-4-6-9-24)30(41)20-39(18-26-10-7-11-26)48(45,46)28-14-12-25(13-15-28)17-34-44/h4-6,8-9,12-15,17,21-22,26,29-31,40-41,44H,7,10-11,16,18-20H2,1-3H3,(H,36,42)(H,37,43)/b34-17+/t22-,29+,30-,31+/m1/s1
• InChIKey: LZLNZCOXRXDLKA-KCAAVQPISA-N
• XLogP: 2.73
• TPSA: 184.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.88
LogP ≤ 5	2.73
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 (2S,3R)-N-[(2S,3R)-4-[cyclobutylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxy-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide?

The IUPAC name of (2S,3R)-N-[(2S,3R)-4-[cyclobutylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxy-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide (CID 87193672) is (2S,3R)-N-[(2S,3R)-4-[cyclobutylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxy-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide.

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

The canonical SMILES for (2S,3R)-N-[(2S,3R)-4-[cyclobutylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxy-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(CC2CCC2)S(=O)(=O)c2ccc(/C=N/O)cc2)[C@@H](C)O)cs1.

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

The InChIKey is LZLNZCOXRXDLKA-KCAAVQPISA-N. The full InChI is InChI=1S/C33H44N6O7S2/c1-22(40)31(37-33(43)38(3)19-27-21-47-23(2)35-27)32(42)36-29(16-24-8-5-4-6-9-24)30(41)20-39(18-26-10-7-11-26)48(45,46)28-14-12-25(13-15-28)17-34-44/h4-6,8-9,12-15,17,21-22,26,29-31,40-41,44H,7,10-11,16,18-20H2,1-3H3,(H,36,42)(H,37,43)/b34-17+/t22-,29+,30-,31+/m1/s1.

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

(2S,3R)-N-[(2S,3R)-4-[cyclobutylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxy-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide has a molecular weight of 700.88 g/mol, XLogP of 2.73, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-[(2S,3R)-4-[cyclobutylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxy-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide is sourced from PubChem (CID 87193672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).