N-(2-aminophenyl)-4-[[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(propan-2-ylcarbamoylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide

C35H46N6O5 — CID 44507287

About N-(2-aminophenyl)-4-[[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(propan-2-ylcarbamoylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide

N-(2-aminophenyl)-4-[[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(propan-2-ylcarbamoylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide (PubChem CID 44507287) has the molecular formula C35H46N6O5 and a molecular weight of 630.79 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(propan-2-ylcarbamoylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-4-[[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(propan-2-ylcarbamoylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide
• PubChem CID: 44507287
• Molecular Formula: C35H46N6O5
• Molecular Weight: 630.79 g/mol
• Exact Mass: 630.35
• IUPAC Name: N-(2-aminophenyl)-4-[[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(propan-2-ylcarbamoylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide
• SMILES: CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccc(C(=O)Nc3ccccc3N)cc1)O2
• InChI: InChI=1S/C35H46N6O5/c1-22(2)37-35(45)38-28-14-15-31-27(16-28)17-33(43)41(24(4)21-42)18-23(3)32(46-31)20-40(5)19-25-10-12-26(13-11-25)34(44)39-30-9-7-6-8-29(30)36/h6-16,22-24,32,42H,17-21,36H2,1-5H3,(H,39,44)(H2,37,38,45)/t23-,24-,32-/m1/s1
• InChIKey: NGECZVDIDJEQHJ-GOFIJKOKSA-N
• XLogP: 4.33
• TPSA: 149.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.79
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(propan-2-ylcarbamoylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide?

The IUPAC name of N-(2-aminophenyl)-4-[[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(propan-2-ylcarbamoylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide (CID 44507287) is N-(2-aminophenyl)-4-[[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(propan-2-ylcarbamoylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide.

What is the SMILES notation for N-(2-aminophenyl)-4-[[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(propan-2-ylcarbamoylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide?

The canonical SMILES for N-(2-aminophenyl)-4-[[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(propan-2-ylcarbamoylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide is CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccc(C(=O)Nc3ccccc3N)cc1)O2.

What is the InChIKey of N-(2-aminophenyl)-4-[[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(propan-2-ylcarbamoylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide?

The InChIKey is NGECZVDIDJEQHJ-GOFIJKOKSA-N. The full InChI is InChI=1S/C35H46N6O5/c1-22(2)37-35(45)38-28-14-15-31-27(16-28)17-33(43)41(24(4)21-42)18-23(3)32(46-31)20-40(5)19-25-10-12-26(13-11-25)34(44)39-30-9-7-6-8-29(30)36/h6-16,22-24,32,42H,17-21,36H2,1-5H3,(H,39,44)(H2,37,38,45)/t23-,24-,32-/m1/s1.

What are the key properties of N-(2-aminophenyl)-4-[[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(propan-2-ylcarbamoylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide?

N-(2-aminophenyl)-4-[[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(propan-2-ylcarbamoylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide has a molecular weight of 630.79 g/mol, XLogP of 4.33, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-4-[[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(propan-2-ylcarbamoylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide is sourced from PubChem (CID 44507287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).