2-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]-N-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide

C35H46FN5O7S — CID 21337029

About 2-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]-N-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide

2-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]-N-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide (PubChem CID 21337029) has the molecular formula C35H46FN5O7S and a molecular weight of 699.85 g/mol. Its IUPAC name is 2-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]-N-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: 2-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]-N-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide
• PubChem CID: 21337029
• Molecular Formula: C35H46FN5O7S
• Molecular Weight: 699.85 g/mol
• Exact Mass: 699.31
• IUPAC Name: 2-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]-N-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide
• SMILES: CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)C(NC(=O)CNCc1cccc(F)c1)C(C)(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C35H46FN5O7S/c1-24(2)22-40(49(47,48)29-16-14-28(15-17-29)41(45)46)23-31(42)30(19-25-10-7-6-8-11-25)38-34(44)33(35(3,4)5)39-32(43)21-37-20-26-12-9-13-27(36)18-26/h6-18,24,30-31,33,37,42H,19-23H2,1-5H3,(H,38,44)(H,39,43)
• InChIKey: RPTFULQVPLWRCL-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 170.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	699.85
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]-N-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide?

The IUPAC name of 2-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]-N-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide (CID 21337029) is 2-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]-N-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide.

What is the SMILES notation for 2-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]-N-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide?

The canonical SMILES for 2-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]-N-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide is CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)C(NC(=O)CNCc1cccc(F)c1)C(C)(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 2-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]-N-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide?

The InChIKey is RPTFULQVPLWRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46FN5O7S/c1-24(2)22-40(49(47,48)29-16-14-28(15-17-29)41(45)46)23-31(42)30(19-25-10-7-6-8-11-25)38-34(44)33(35(3,4)5)39-32(43)21-37-20-26-12-9-13-27(36)18-26/h6-18,24,30-31,33,37,42H,19-23H2,1-5H3,(H,38,44)(H,39,43).

What are the key properties of 2-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]-N-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide?

2-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]-N-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide has a molecular weight of 699.85 g/mol, XLogP of 3.79, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]-N-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 21337029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).