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

C35H42N6O7S — CID 44507162

About N-(2-aminophenyl)-4-[[[(2S,3R)-10-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-5-[(2S)-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-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide (PubChem CID 44507162) has the molecular formula C35H42N6O7S and a molecular weight of 690.82 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[(2S,3R)-10-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-5-[(2S)-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-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide
• PubChem CID: 44507162
• Molecular Formula: C35H42N6O7S
• Molecular Weight: 690.82 g/mol
• Exact Mass: 690.28
• IUPAC Name: N-(2-aminophenyl)-4-[[[(2S,3R)-10-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide
• SMILES: Cc1noc(C)c1S(=O)(=O)Nc1cccc2c1O[C@H](CN(C)Cc1ccc(C(=O)Nc3ccccc3N)cc1)[C@H](C)CN([C@@H](C)CO)C2=O
• InChI: InChI=1S/C35H42N6O7S/c1-21-17-41(22(2)20-42)35(44)27-9-8-12-30(39-49(45,46)33-23(3)38-48-24(33)4)32(27)47-31(21)19-40(5)18-25-13-15-26(16-14-25)34(43)37-29-11-7-6-10-28(29)36/h6-16,21-22,31,39,42H,17-20,36H2,1-5H3,(H,37,43)/t21-,22+,31-/m1/s1
• InChIKey: QNADHDBIOKVLBG-ITOWZWGRSA-N
• XLogP: 4.28
• TPSA: 180.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.82
LogP ≤ 5	4.28
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-[[[(2S,3R)-10-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-5-[(2S)-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-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide (CID 44507162) is N-(2-aminophenyl)-4-[[[(2S,3R)-10-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-5-[(2S)-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-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-5-[(2S)-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-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide is Cc1noc(C)c1S(=O)(=O)Nc1cccc2c1O[C@H](CN(C)Cc1ccc(C(=O)Nc3ccccc3N)cc1)[C@H](C)CN([C@@H](C)CO)C2=O.

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

The InChIKey is QNADHDBIOKVLBG-ITOWZWGRSA-N. The full InChI is InChI=1S/C35H42N6O7S/c1-21-17-41(22(2)20-42)35(44)27-9-8-12-30(39-49(45,46)33-23(3)38-48-24(33)4)32(27)47-31(21)19-40(5)18-25-13-15-26(16-14-25)34(43)37-29-11-7-6-10-28(29)36/h6-16,21-22,31,39,42H,17-20,36H2,1-5H3,(H,37,43)/t21-,22+,31-/m1/s1.

What are the key properties of N-(2-aminophenyl)-4-[[[(2S,3R)-10-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-5-[(2S)-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-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-5-[(2S)-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 690.82 g/mol, XLogP of 4.28, 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-[[[(2S,3R)-10-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-5-[(2S)-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 44507162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).