[1-[[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl] N-(3-fluorophenyl)carbamate

C30H37FN4O6S — CID 143383152

About [1-[[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl] N-(3-fluorophenyl)carbamate

[1-[[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl] N-(3-fluorophenyl)carbamate (PubChem CID 143383152) has the molecular formula C30H37FN4O6S and a molecular weight of 600.71 g/mol. Its IUPAC name is [1-[[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl] N-(3-fluorophenyl)carbamate.

Molecular Properties

• Compound Name: [1-[[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl] N-(3-fluorophenyl)carbamate
• PubChem CID: 143383152
• Molecular Formula: C30H37FN4O6S
• Molecular Weight: 600.71 g/mol
• Exact Mass: 600.24
• IUPAC Name: [1-[[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl] N-(3-fluorophenyl)carbamate
• SMILES: CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)C(C)OC(=O)Nc1cccc(F)c1)S(=O)(=O)c1ccc(N)cc1
• InChI: InChI=1S/C30H37FN4O6S/c1-20(2)18-35(42(39,40)26-14-12-24(32)13-15-26)19-28(36)27(16-22-8-5-4-6-9-22)34-29(37)21(3)41-30(38)33-25-11-7-10-23(31)17-25/h4-15,17,20-21,27-28,36H,16,18-19,32H2,1-3H3,(H,33,38)(H,34,37)
• InChIKey: KEJSXFXWPLQVKZ-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.71
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl] N-(3-fluorophenyl)carbamate?

The IUPAC name of [1-[[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl] N-(3-fluorophenyl)carbamate (CID 143383152) is [1-[[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl] N-(3-fluorophenyl)carbamate.

What is the SMILES notation for [1-[[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl] N-(3-fluorophenyl)carbamate?

The canonical SMILES for [1-[[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl] N-(3-fluorophenyl)carbamate is CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)C(C)OC(=O)Nc1cccc(F)c1)S(=O)(=O)c1ccc(N)cc1.

What is the InChIKey of [1-[[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl] N-(3-fluorophenyl)carbamate?

The InChIKey is KEJSXFXWPLQVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN4O6S/c1-20(2)18-35(42(39,40)26-14-12-24(32)13-15-26)19-28(36)27(16-22-8-5-4-6-9-22)34-29(37)21(3)41-30(38)33-25-11-7-10-23(31)17-25/h4-15,17,20-21,27-28,36H,16,18-19,32H2,1-3H3,(H,33,38)(H,34,37).

What are the key properties of [1-[[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl] N-(3-fluorophenyl)carbamate?

[1-[[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl] N-(3-fluorophenyl)carbamate has a molecular weight of 600.71 g/mol, XLogP of 3.78, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl] N-(3-fluorophenyl)carbamate is sourced from PubChem (CID 143383152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).