tert-butyl N-[[4-[[(3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]benzoyl]amino]-N-propylcarbamate

C36H49N5O7S — CID 178102356

About tert-butyl N-[[4-[[(3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]benzoyl]amino]-N-propylcarbamate

tert-butyl N-[[4-[[(3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]benzoyl]amino]-N-propylcarbamate (PubChem CID 178102356) has the molecular formula C36H49N5O7S and a molecular weight of 695.88 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]benzoyl]amino]-N-propylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[[(3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]benzoyl]amino]-N-propylcarbamate
• PubChem CID: 178102356
• Molecular Formula: C36H49N5O7S
• Molecular Weight: 695.88 g/mol
• Exact Mass: 695.34
• IUPAC Name: tert-butyl N-[[4-[[(3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]benzoyl]amino]-N-propylcarbamate
• SMILES: CCCN(NC(=O)c1ccc(C(=O)NC(Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(N)cc2)cc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C36H49N5O7S/c1-7-21-41(35(45)48-36(4,5)6)39-34(44)28-15-13-27(14-16-28)33(43)38-31(22-26-11-9-8-10-12-26)32(42)24-40(23-25(2)3)49(46,47)30-19-17-29(37)18-20-30/h8-20,25,31-32,42H,7,21-24,37H2,1-6H3,(H,38,43)(H,39,44)/t31?,32-/m1/s1
• InChIKey: CNGSTBUXSZZGJF-IADGFXSZSA-N
• XLogP: 4.61
• TPSA: 171.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.88
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[(3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]benzoyl]amino]-N-propylcarbamate?

The IUPAC name of tert-butyl N-[[4-[[(3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]benzoyl]amino]-N-propylcarbamate (CID 178102356) is tert-butyl N-[[4-[[(3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]benzoyl]amino]-N-propylcarbamate.

What is the SMILES notation for tert-butyl N-[[4-[[(3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]benzoyl]amino]-N-propylcarbamate?

The canonical SMILES for tert-butyl N-[[4-[[(3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]benzoyl]amino]-N-propylcarbamate is CCCN(NC(=O)c1ccc(C(=O)NC(Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(N)cc2)cc1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[[4-[[(3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]benzoyl]amino]-N-propylcarbamate?

The InChIKey is CNGSTBUXSZZGJF-IADGFXSZSA-N. The full InChI is InChI=1S/C36H49N5O7S/c1-7-21-41(35(45)48-36(4,5)6)39-34(44)28-15-13-27(14-16-28)33(43)38-31(22-26-11-9-8-10-12-26)32(42)24-40(23-25(2)3)49(46,47)30-19-17-29(37)18-20-30/h8-20,25,31-32,42H,7,21-24,37H2,1-6H3,(H,38,43)(H,39,44)/t31?,32-/m1/s1.

What are the key properties of tert-butyl N-[[4-[[(3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]benzoyl]amino]-N-propylcarbamate?

tert-butyl N-[[4-[[(3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]benzoyl]amino]-N-propylcarbamate has a molecular weight of 695.88 g/mol, XLogP of 4.61, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[[(3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]benzoyl]amino]-N-propylcarbamate is sourced from PubChem (CID 178102356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).