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

C39H46N6O6 — CID 44506941

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

N-(2-aminophenyl)-4-[[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-9-[(4-methoxyphenyl)carbamoylamino]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide (PubChem CID 44506941) has the molecular formula C39H46N6O6 and a molecular weight of 694.83 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-9-[(4-methoxyphenyl)carbamoylamino]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-4-[[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-9-[(4-methoxyphenyl)carbamoylamino]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide
• PubChem CID: 44506941
• Molecular Formula: C39H46N6O6
• Molecular Weight: 694.83 g/mol
• Exact Mass: 694.35
• IUPAC Name: N-(2-aminophenyl)-4-[[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-9-[(4-methoxyphenyl)carbamoylamino]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide
• SMILES: COc1ccc(NC(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)Cc2ccc(C(=O)Nc4ccccc4N)cc2)O3)cc1
• InChI: InChI=1S/C39H46N6O6/c1-25-21-45(26(2)24-46)37(47)20-29-19-31(42-39(49)41-30-13-16-32(50-4)17-14-30)15-18-35(29)51-36(25)23-44(3)22-27-9-11-28(12-10-27)38(48)43-34-8-6-5-7-33(34)40/h5-19,25-26,36,46H,20-24,40H2,1-4H3,(H,43,48)(H2,41,42,49)/t25-,26-,36-/m0/s1
• InChIKey: GFVNWDBMZVYSCS-NNLWJYRWSA-N
• XLogP: 5.45
• TPSA: 158.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.83
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	5
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-[[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-9-[(4-methoxyphenyl)carbamoylamino]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide?

The IUPAC name of N-(2-aminophenyl)-4-[[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-9-[(4-methoxyphenyl)carbamoylamino]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide (CID 44506941) is N-(2-aminophenyl)-4-[[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-9-[(4-methoxyphenyl)carbamoylamino]-3-methyl-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-[[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-9-[(4-methoxyphenyl)carbamoylamino]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide?

The canonical SMILES for N-(2-aminophenyl)-4-[[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-9-[(4-methoxyphenyl)carbamoylamino]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide is COc1ccc(NC(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)Cc2ccc(C(=O)Nc4ccccc4N)cc2)O3)cc1.

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

The InChIKey is GFVNWDBMZVYSCS-NNLWJYRWSA-N. The full InChI is InChI=1S/C39H46N6O6/c1-25-21-45(26(2)24-46)37(47)20-29-19-31(42-39(49)41-30-13-16-32(50-4)17-14-30)15-18-35(29)51-36(25)23-44(3)22-27-9-11-28(12-10-27)38(48)43-34-8-6-5-7-33(34)40/h5-19,25-26,36,46H,20-24,40H2,1-4H3,(H,43,48)(H2,41,42,49)/t25-,26-,36-/m0/s1.

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

N-(2-aminophenyl)-4-[[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-9-[(4-methoxyphenyl)carbamoylamino]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide has a molecular weight of 694.83 g/mol, XLogP of 5.45, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-4-[[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-9-[(4-methoxyphenyl)carbamoylamino]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide is sourced from PubChem (CID 44506941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).