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

C38H50N6O6 — CID 44506644

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

N-(2-aminophenyl)-4-[[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-9-(3-morpholin-4-ylpropanoylamino)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide (PubChem CID 44506644) has the molecular formula C38H50N6O6 and a molecular weight of 686.85 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-9-(3-morpholin-4-ylpropanoylamino)-6-oxo-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-[(2S)-1-hydroxypropan-2-yl]-3-methyl-9-(3-morpholin-4-ylpropanoylamino)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide
• PubChem CID: 44506644
• Molecular Formula: C38H50N6O6
• Molecular Weight: 686.85 g/mol
• Exact Mass: 686.38
• IUPAC Name: N-(2-aminophenyl)-4-[[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-9-(3-morpholin-4-ylpropanoylamino)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide
• SMILES: C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)CCN3CCOCC3)ccc2O[C@@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1
• InChI: InChI=1S/C38H50N6O6/c1-26-22-44(27(2)25-45)37(47)21-30-20-31(40-36(46)14-15-43-16-18-49-19-17-43)12-13-34(30)50-35(26)24-42(3)23-28-8-10-29(11-9-28)38(48)41-33-7-5-4-6-32(33)39/h4-13,20,26-27,35,45H,14-19,21-25,39H2,1-3H3,(H,40,46)(H,41,48)/t26-,27+,35-/m1/s1
• InChIKey: WYELLDIHFVYNAJ-FHLNUDKKSA-N
• XLogP: 3.46
• TPSA: 149.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.85
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[(2S)-1-hydroxypropan-2-yl]-3-methyl-9-(3-morpholin-4-ylpropanoylamino)-6-oxo-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-[(2S)-1-hydroxypropan-2-yl]-3-methyl-9-(3-morpholin-4-ylpropanoylamino)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide (CID 44506644) is N-(2-aminophenyl)-4-[[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-9-(3-morpholin-4-ylpropanoylamino)-6-oxo-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-[(2S)-1-hydroxypropan-2-yl]-3-methyl-9-(3-morpholin-4-ylpropanoylamino)-6-oxo-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-[(2S)-1-hydroxypropan-2-yl]-3-methyl-9-(3-morpholin-4-ylpropanoylamino)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide is C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)CCN3CCOCC3)ccc2O[C@@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1.

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

The InChIKey is WYELLDIHFVYNAJ-FHLNUDKKSA-N. The full InChI is InChI=1S/C38H50N6O6/c1-26-22-44(27(2)25-45)37(47)21-30-20-31(40-36(46)14-15-43-16-18-49-19-17-43)12-13-34(30)50-35(26)24-42(3)23-28-8-10-29(11-9-28)38(48)41-33-7-5-4-6-32(33)39/h4-13,20,26-27,35,45H,14-19,21-25,39H2,1-3H3,(H,40,46)(H,41,48)/t26-,27+,35-/m1/s1.

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

N-(2-aminophenyl)-4-[[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-9-(3-morpholin-4-ylpropanoylamino)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide has a molecular weight of 686.85 g/mol, XLogP of 3.46, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-4-[[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-9-(3-morpholin-4-ylpropanoylamino)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide is sourced from PubChem (CID 44506644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).