N'-(2-aminophenyl)-N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide

C38H48F3N5O5 — CID 44617483

About N'-(2-aminophenyl)-N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide

N'-(2-aminophenyl)-N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide (PubChem CID 44617483) has the molecular formula C38H48F3N5O5 and a molecular weight of 711.83 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide
• PubChem CID: 44617483
• Molecular Formula: C38H48F3N5O5
• Molecular Weight: 711.83 g/mol
• Exact Mass: 711.36
• IUPAC Name: N'-(2-aminophenyl)-N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide
• SMILES: C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)Oc2ccc(NC(=O)CCCCCC(=O)Nc3ccccc3N)cc2CC1=O
• InChI: InChI=1S/C38H48F3N5O5/c1-25-21-46(26(2)24-47)37(50)20-28-19-30(43-35(48)11-5-4-6-12-36(49)44-32-10-8-7-9-31(32)42)17-18-33(28)51-34(25)23-45(3)22-27-13-15-29(16-14-27)38(39,40)41/h7-10,13-19,25-26,34,47H,4-6,11-12,20-24,42H2,1-3H3,(H,43,48)(H,44,49)/t25-,26+,34+/m0/s1
• InChIKey: STCNQGKHPZHYJD-XDWGWCSASA-N
• XLogP: 6.10
• TPSA: 137.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.83
LogP ≤ 5	6.10
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,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide (CID 44617483) is N'-(2-aminophenyl)-N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide.

What is the SMILES notation for N'-(2-aminophenyl)-N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide?

The canonical SMILES for N'-(2-aminophenyl)-N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide is C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)Oc2ccc(NC(=O)CCCCCC(=O)Nc3ccccc3N)cc2CC1=O.

What is the InChIKey of N'-(2-aminophenyl)-N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide?

The InChIKey is STCNQGKHPZHYJD-XDWGWCSASA-N. The full InChI is InChI=1S/C38H48F3N5O5/c1-25-21-46(26(2)24-47)37(50)20-28-19-30(43-35(48)11-5-4-6-12-36(49)44-32-10-8-7-9-31(32)42)17-18-33(28)51-34(25)23-45(3)22-27-13-15-29(16-14-27)38(39,40)41/h7-10,13-19,25-26,34,47H,4-6,11-12,20-24,42H2,1-3H3,(H,43,48)(H,44,49)/t25-,26+,34+/m0/s1.

What are the key properties of N'-(2-aminophenyl)-N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide?

N'-(2-aminophenyl)-N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide has a molecular weight of 711.83 g/mol, XLogP of 6.10, 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,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide is sourced from PubChem (CID 44617483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).