N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide

C34H41N7O6S — CID 44506270

About N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide

N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide (PubChem CID 44506270) has the molecular formula C34H41N7O6S and a molecular weight of 675.81 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide
• PubChem CID: 44506270
• Molecular Formula: C34H41N7O6S
• Molecular Weight: 675.81 g/mol
• Exact Mass: 675.28
• IUPAC Name: N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-[(1-methylimidazol-4-yl)sulfonylamino]-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)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1
• InChI: InChI=1S/C34H41N7O6S/c1-22-16-41(23(2)20-42)34(44)27-15-26(38-48(45,46)32-19-40(4)21-36-32)13-14-30(27)47-31(22)18-39(3)17-24-9-11-25(12-10-24)33(43)37-29-8-6-5-7-28(29)35/h5-15,19,21-23,31,38,42H,16-18,20,35H2,1-4H3,(H,37,43)/t22-,23+,31+/m1/s1
• InChIKey: FJCMZQMNRAVQQH-UDKTZTBJSA-N
• XLogP: 3.41
• TPSA: 172.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	675.81
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide?

The IUPAC name of N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide (CID 44506270) is N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-[(1-methylimidazol-4-yl)sulfonylamino]-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-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide?

The canonical SMILES for N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-[(1-methylimidazol-4-yl)sulfonylamino]-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)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1.

What is the InChIKey of N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide?

The InChIKey is FJCMZQMNRAVQQH-UDKTZTBJSA-N. The full InChI is InChI=1S/C34H41N7O6S/c1-22-16-41(23(2)20-42)34(44)27-15-26(38-48(45,46)32-19-40(4)21-36-32)13-14-30(27)47-31(22)18-39(3)17-24-9-11-25(12-10-24)33(43)37-29-8-6-5-7-28(29)35/h5-15,19,21-23,31,38,42H,16-18,20,35H2,1-4H3,(H,37,43)/t22-,23+,31+/m1/s1.

What are the key properties of N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide?

N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide has a molecular weight of 675.81 g/mol, XLogP of 3.41, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide is sourced from PubChem (CID 44506270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).