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

C38H44N6O6 — CID 44507120

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

N-(2-aminophenyl)-4-[[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-10-[(4-methoxyphenyl)carbamoylamino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide (PubChem CID 44507120) has the molecular formula C38H44N6O6 and a molecular weight of 680.81 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-10-[(4-methoxyphenyl)carbamoylamino]-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)-5-[(2R)-1-hydroxypropan-2-yl]-10-[(4-methoxyphenyl)carbamoylamino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide
• PubChem CID: 44507120
• Molecular Formula: C38H44N6O6
• Molecular Weight: 680.81 g/mol
• Exact Mass: 680.33
• IUPAC Name: N-(2-aminophenyl)-4-[[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-10-[(4-methoxyphenyl)carbamoylamino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide
• SMILES: COc1ccc(NC(=O)Nc2cccc3c2O[C@H](CN(C)Cc2ccc(C(=O)Nc4ccccc4N)cc2)[C@H](C)CN([C@H](C)CO)C3=O)cc1
• InChI: InChI=1S/C38H44N6O6/c1-24-20-44(25(2)23-45)37(47)30-8-7-11-33(42-38(48)40-28-16-18-29(49-4)19-17-28)35(30)50-34(24)22-43(3)21-26-12-14-27(15-13-26)36(46)41-32-10-6-5-9-31(32)39/h5-19,24-25,34,45H,20-23,39H2,1-4H3,(H,41,46)(H2,40,42,48)/t24-,25-,34-/m1/s1
• InChIKey: KPWIEHUIZOJQLP-DSRMTXSPSA-N
• XLogP: 5.53
• TPSA: 158.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.81
LogP ≤ 5	5.53
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-[[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-10-[(4-methoxyphenyl)carbamoylamino]-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)-5-[(2R)-1-hydroxypropan-2-yl]-10-[(4-methoxyphenyl)carbamoylamino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide (CID 44507120) is N-(2-aminophenyl)-4-[[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-10-[(4-methoxyphenyl)carbamoylamino]-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)-5-[(2R)-1-hydroxypropan-2-yl]-10-[(4-methoxyphenyl)carbamoylamino]-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)-5-[(2R)-1-hydroxypropan-2-yl]-10-[(4-methoxyphenyl)carbamoylamino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide is COc1ccc(NC(=O)Nc2cccc3c2O[C@H](CN(C)Cc2ccc(C(=O)Nc4ccccc4N)cc2)[C@H](C)CN([C@H](C)CO)C3=O)cc1.

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

The InChIKey is KPWIEHUIZOJQLP-DSRMTXSPSA-N. The full InChI is InChI=1S/C38H44N6O6/c1-24-20-44(25(2)23-45)37(47)30-8-7-11-33(42-38(48)40-28-16-18-29(49-4)19-17-28)35(30)50-34(24)22-43(3)21-26-12-14-27(15-13-26)36(46)41-32-10-6-5-9-31(32)39/h5-19,24-25,34,45H,20-23,39H2,1-4H3,(H,41,46)(H2,40,42,48)/t24-,25-,34-/m1/s1.

What are the key properties of N-(2-aminophenyl)-4-[[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-10-[(4-methoxyphenyl)carbamoylamino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide?

N-(2-aminophenyl)-4-[[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-10-[(4-methoxyphenyl)carbamoylamino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide has a molecular weight of 680.81 g/mol, XLogP of 5.53, 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-[[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-10-[(4-methoxyphenyl)carbamoylamino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide is sourced from PubChem (CID 44507120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).