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

C34H40F3N5O5 — CID 44506318

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

N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide (PubChem CID 44506318) has the molecular formula C34H40F3N5O5 and a molecular weight of 655.72 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide
• PubChem CID: 44506318
• Molecular Formula: C34H40F3N5O5
• Molecular Weight: 655.72 g/mol
• Exact Mass: 655.30
• IUPAC Name: N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(4,4,4-trifluorobutanoylamino)-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)CCC(F)(F)F)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1
• InChI: InChI=1S/C34H40F3N5O5/c1-21-17-42(22(2)20-43)33(46)26-16-25(39-31(44)14-15-34(35,36)37)12-13-29(26)47-30(21)19-41(3)18-23-8-10-24(11-9-23)32(45)40-28-7-5-4-6-27(28)38/h4-13,16,21-22,30,43H,14-15,17-20,38H2,1-3H3,(H,39,44)(H,40,45)/t21-,22-,30+/m1/s1
• InChIKey: LQJGPEBFOAOLIN-WOGZVKCMSA-N
• XLogP: 5.15
• TPSA: 137.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.72
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	4
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-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide?

The IUPAC name of N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide (CID 44506318) is N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(4,4,4-trifluorobutanoylamino)-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-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide?

The canonical SMILES for N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(4,4,4-trifluorobutanoylamino)-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)CCC(F)(F)F)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1.

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

The InChIKey is LQJGPEBFOAOLIN-WOGZVKCMSA-N. The full InChI is InChI=1S/C34H40F3N5O5/c1-21-17-42(22(2)20-43)33(46)26-16-25(39-31(44)14-15-34(35,36)37)12-13-29(26)47-30(21)19-41(3)18-23-8-10-24(11-9-23)32(45)40-28-7-5-4-6-27(28)38/h4-13,16,21-22,30,43H,14-15,17-20,38H2,1-3H3,(H,39,44)(H,40,45)/t21-,22-,30+/m1/s1.

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

N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide has a molecular weight of 655.72 g/mol, XLogP of 5.15, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide is sourced from PubChem (CID 44506318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).