N-(2-aminophenyl)-4-[[[(2S,3R)-10-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide

C36H40FN5O6S — CID 44506856

About N-(2-aminophenyl)-4-[[[(2S,3R)-10-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide

N-(2-aminophenyl)-4-[[[(2S,3R)-10-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide (PubChem CID 44506856) has the molecular formula C36H40FN5O6S and a molecular weight of 689.81 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[(2S,3R)-10-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-4-[[[(2S,3R)-10-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide
• PubChem CID: 44506856
• Molecular Formula: C36H40FN5O6S
• Molecular Weight: 689.81 g/mol
• Exact Mass: 689.27
• IUPAC Name: N-(2-aminophenyl)-4-[[[(2S,3R)-10-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide
• SMILES: C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2O[C@@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1
• InChI: InChI=1S/C36H40FN5O6S/c1-23-19-42(24(2)22-43)36(45)29-7-6-10-32(40-49(46,47)28-17-15-27(37)16-18-28)34(29)48-33(23)21-41(3)20-25-11-13-26(14-12-25)35(44)39-31-9-5-4-8-30(31)38/h4-18,23-24,33,40,43H,19-22,38H2,1-3H3,(H,39,44)/t23-,24-,33-/m1/s1
• InChIKey: AWGLQKUPOBUMJU-NJQVLOCASA-N
• XLogP: 4.81
• TPSA: 154.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	689.81
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[[(2S,3R)-10-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide?

The IUPAC name of N-(2-aminophenyl)-4-[[[(2S,3R)-10-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide (CID 44506856) is N-(2-aminophenyl)-4-[[[(2S,3R)-10-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide.

What is the SMILES notation for N-(2-aminophenyl)-4-[[[(2S,3R)-10-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide?

The canonical SMILES for N-(2-aminophenyl)-4-[[[(2S,3R)-10-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide is C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2O[C@@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1.

What is the InChIKey of N-(2-aminophenyl)-4-[[[(2S,3R)-10-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide?

The InChIKey is AWGLQKUPOBUMJU-NJQVLOCASA-N. The full InChI is InChI=1S/C36H40FN5O6S/c1-23-19-42(24(2)22-43)36(45)29-7-6-10-32(40-49(46,47)28-17-15-27(37)16-18-28)34(29)48-33(23)21-41(3)20-25-11-13-26(14-12-25)35(44)39-31-9-5-4-8-30(31)38/h4-18,23-24,33,40,43H,19-22,38H2,1-3H3,(H,39,44)/t23-,24-,33-/m1/s1.

What are the key properties of N-(2-aminophenyl)-4-[[[(2S,3R)-10-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide?

N-(2-aminophenyl)-4-[[[(2S,3R)-10-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide has a molecular weight of 689.81 g/mol, XLogP of 4.81, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-4-[[[(2S,3R)-10-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide is sourced from PubChem (CID 44506856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).