N-(2-aminophenyl)-N'-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide

C37H45F3N6O6 — CID 44507976

About N-(2-aminophenyl)-N'-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide

N-(2-aminophenyl)-N'-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide (PubChem CID 44507976) has the molecular formula C37H45F3N6O6 and a molecular weight of 726.80 g/mol. Its IUPAC name is N-(2-aminophenyl)-N'-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-N'-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide
• PubChem CID: 44507976
• Molecular Formula: C37H45F3N6O6
• Molecular Weight: 726.80 g/mol
• Exact Mass: 726.34
• IUPAC Name: N-(2-aminophenyl)-N'-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide
• SMILES: C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)CCCCCC(=O)Nc3ccccc3N)c2O[C@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C37H45F3N6O6/c1-23-20-46(24(2)22-47)35(50)27-10-9-13-30(44-33(49)15-6-4-5-14-32(48)43-29-12-8-7-11-28(29)41)34(27)52-31(23)21-45(3)36(51)42-26-18-16-25(17-19-26)37(38,39)40/h7-13,16-19,23-24,31,47H,4-6,14-15,20-22,41H2,1-3H3,(H,42,51)(H,43,48)(H,44,49)/t23-,24-,31-/m0/s1
• InChIKey: DDXKAKAEZMBYHH-MKGJDZFWSA-N
• XLogP: 6.20
• TPSA: 166.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.80
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-N'-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide?

The IUPAC name of N-(2-aminophenyl)-N'-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide (CID 44507976) is N-(2-aminophenyl)-N'-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide.

What is the SMILES notation for N-(2-aminophenyl)-N'-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide?

The canonical SMILES for N-(2-aminophenyl)-N'-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide is C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)CCCCCC(=O)Nc3ccccc3N)c2O[C@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1.

What is the InChIKey of N-(2-aminophenyl)-N'-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide?

The InChIKey is DDXKAKAEZMBYHH-MKGJDZFWSA-N. The full InChI is InChI=1S/C37H45F3N6O6/c1-23-20-46(24(2)22-47)35(50)27-10-9-13-30(44-33(49)15-6-4-5-14-32(48)43-29-12-8-7-11-28(29)41)34(27)52-31(23)21-45(3)36(51)42-26-18-16-25(17-19-26)37(38,39)40/h7-13,16-19,23-24,31,47H,4-6,14-15,20-22,41H2,1-3H3,(H,42,51)(H,43,48)(H,44,49)/t23-,24-,31-/m0/s1.

What are the key properties of N-(2-aminophenyl)-N'-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide?

N-(2-aminophenyl)-N'-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide has a molecular weight of 726.80 g/mol, XLogP of 6.20, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-N'-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide is sourced from PubChem (CID 44507976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).