3-[(4-fluorophenyl)sulfonylamino]-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methylbutanamide

C29H36FN3O5S — CID 68609183

About 3-[(4-fluorophenyl)sulfonylamino]-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methylbutanamide

3-[(4-fluorophenyl)sulfonylamino]-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methylbutanamide (PubChem CID 68609183) has the molecular formula C29H36FN3O5S and a molecular weight of 557.69 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)sulfonylamino]-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: 3-[(4-fluorophenyl)sulfonylamino]-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methylbutanamide
• PubChem CID: 68609183
• Molecular Formula: C29H36FN3O5S
• Molecular Weight: 557.69 g/mol
• Exact Mass: 557.24
• IUPAC Name: 3-[(4-fluorophenyl)sulfonylamino]-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methylbutanamide
• SMILES: COc1cccc(CNC[C@H](O)[C@H](Cc2ccccc2)NC(=O)CC(C)(C)NS(=O)(=O)c2ccc(F)cc2)c1
• InChI: InChI=1S/C29H36FN3O5S/c1-29(2,33-39(36,37)25-14-12-23(30)13-15-25)18-28(35)32-26(17-21-8-5-4-6-9-21)27(34)20-31-19-22-10-7-11-24(16-22)38-3/h4-16,26-27,31,33-34H,17-20H2,1-3H3,(H,32,35)/t26-,27-/m0/s1
• InChIKey: UKHWAOPXOYFEHI-SVBPBHIXSA-N
• XLogP: 3.16
• TPSA: 116.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.69
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)sulfonylamino]-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methylbutanamide?

The IUPAC name of 3-[(4-fluorophenyl)sulfonylamino]-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methylbutanamide (CID 68609183) is 3-[(4-fluorophenyl)sulfonylamino]-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methylbutanamide.

What is the SMILES notation for 3-[(4-fluorophenyl)sulfonylamino]-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methylbutanamide?

The canonical SMILES for 3-[(4-fluorophenyl)sulfonylamino]-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methylbutanamide is COc1cccc(CNC[C@H](O)[C@H](Cc2ccccc2)NC(=O)CC(C)(C)NS(=O)(=O)c2ccc(F)cc2)c1.

What is the InChIKey of 3-[(4-fluorophenyl)sulfonylamino]-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methylbutanamide?

The InChIKey is UKHWAOPXOYFEHI-SVBPBHIXSA-N. The full InChI is InChI=1S/C29H36FN3O5S/c1-29(2,33-39(36,37)25-14-12-23(30)13-15-25)18-28(35)32-26(17-21-8-5-4-6-9-21)27(34)20-31-19-22-10-7-11-24(16-22)38-3/h4-16,26-27,31,33-34H,17-20H2,1-3H3,(H,32,35)/t26-,27-/m0/s1.

What are the key properties of 3-[(4-fluorophenyl)sulfonylamino]-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methylbutanamide?

3-[(4-fluorophenyl)sulfonylamino]-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methylbutanamide has a molecular weight of 557.69 g/mol, XLogP of 3.16, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-fluorophenyl)sulfonylamino]-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 68609183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).