N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide

C38H41F3N6O5 — CID 44506329

About N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide

N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide (PubChem CID 44506329) has the molecular formula C38H41F3N6O5 and a molecular weight of 718.78 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide
• PubChem CID: 44506329
• Molecular Formula: C38H41F3N6O5
• Molecular Weight: 718.78 g/mol
• Exact Mass: 718.31
• IUPAC Name: N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide
• SMILES: C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1
• InChI: InChI=1S/C38H41F3N6O5/c1-23-19-47(24(2)22-48)36(50)30-18-29(44-37(51)43-28-14-12-27(13-15-28)38(39,40)41)16-17-33(30)52-34(23)21-46(3)20-25-8-10-26(11-9-25)35(49)45-32-7-5-4-6-31(32)42/h4-18,23-24,34,48H,19-22,42H2,1-3H3,(H,45,49)(H2,43,44,51)/t23-,24+,34+/m1/s1
• InChIKey: MCPOEXMSULFVHI-YIIHMFSRSA-N
• XLogP: 6.54
• TPSA: 149.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.78
LogP ≤ 5	6.54
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-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide?

The IUPAC name of N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide (CID 44506329) is N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide.

What is the SMILES notation for N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide?

The canonical SMILES for N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide is C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1.

What is the InChIKey of N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide?

The InChIKey is MCPOEXMSULFVHI-YIIHMFSRSA-N. The full InChI is InChI=1S/C38H41F3N6O5/c1-23-19-47(24(2)22-48)36(50)30-18-29(44-37(51)43-28-14-12-27(13-15-28)38(39,40)41)16-17-33(30)52-34(23)21-46(3)20-25-8-10-26(11-9-25)35(49)45-32-7-5-4-6-31(32)42/h4-18,23-24,34,48H,19-22,42H2,1-3H3,(H,45,49)(H2,43,44,51)/t23-,24+,34+/m1/s1.

What are the key properties of N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide?

N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide has a molecular weight of 718.78 g/mol, XLogP of 6.54, 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-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide is sourced from PubChem (CID 44506329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).