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

C37H46F3N5O5 — CID 44506552

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

N'-(2-aminophenyl)-N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide (PubChem CID 44506552) has the molecular formula C37H46F3N5O5 and a molecular weight of 697.80 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide
• PubChem CID: 44506552
• Molecular Formula: C37H46F3N5O5
• Molecular Weight: 697.80 g/mol
• Exact Mass: 697.35
• IUPAC Name: N'-(2-aminophenyl)-N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide
• SMILES: C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCCCC(=O)Nc3ccccc3N)ccc2O[C@@H]1CN(C)Cc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C37H46F3N5O5/c1-24-20-45(25(2)23-46)36(49)29-19-28(42-34(47)11-5-4-6-12-35(48)43-31-10-8-7-9-30(31)41)17-18-32(29)50-33(24)22-44(3)21-26-13-15-27(16-14-26)37(38,39)40/h7-10,13-19,24-25,33,46H,4-6,11-12,20-23,41H2,1-3H3,(H,42,47)(H,43,48)/t24-,25-,33-/m1/s1
• InChIKey: IMOPPOUSPRBUCB-WTBTXGFSSA-N
• XLogP: 6.17
• TPSA: 137.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.80
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	4
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-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide (CID 44506552) is N'-(2-aminophenyl)-N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide.

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

The canonical SMILES for N'-(2-aminophenyl)-N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide is C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCCCC(=O)Nc3ccccc3N)ccc2O[C@@H]1CN(C)Cc1ccc(C(F)(F)F)cc1.

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

The InChIKey is IMOPPOUSPRBUCB-WTBTXGFSSA-N. The full InChI is InChI=1S/C37H46F3N5O5/c1-24-20-45(25(2)23-46)36(49)29-19-28(42-34(47)11-5-4-6-12-35(48)43-31-10-8-7-9-30(31)41)17-18-32(29)50-33(24)22-44(3)21-26-13-15-27(16-14-26)37(38,39)40/h7-10,13-19,24-25,33,46H,4-6,11-12,20-23,41H2,1-3H3,(H,42,47)(H,43,48)/t24-,25-,33-/m1/s1.

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

N'-(2-aminophenyl)-N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide has a molecular weight of 697.80 g/mol, XLogP of 6.17, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminophenyl)-N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide is sourced from PubChem (CID 44506552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).