N'-(2-aminophenyl)-N-[(2S,3S)-2-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide

C37H47FN6O6 — CID 44506643

About N'-(2-aminophenyl)-N-[(2S,3S)-2-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide

N'-(2-aminophenyl)-N-[(2S,3S)-2-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide (PubChem CID 44506643) has the molecular formula C37H47FN6O6 and a molecular weight of 690.82 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[(2S,3S)-2-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[(2S,3S)-2-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide
• PubChem CID: 44506643
• Molecular Formula: C37H47FN6O6
• Molecular Weight: 690.82 g/mol
• Exact Mass: 690.35
• IUPAC Name: N'-(2-aminophenyl)-N-[(2S,3S)-2-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide
• SMILES: C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)CCCCCC(=O)Nc3ccccc3N)ccc2O[C@@H]1CN(C)C(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C37H47FN6O6/c1-24-21-44(25(2)23-45)36(48)20-26-19-29(40-34(46)11-5-4-6-12-35(47)42-31-10-8-7-9-30(31)39)17-18-32(26)50-33(24)22-43(3)37(49)41-28-15-13-27(38)14-16-28/h7-10,13-19,24-25,33,45H,4-6,11-12,20-23,39H2,1-3H3,(H,40,46)(H,41,49)(H,42,47)/t24-,25-,33+/m0/s1
• InChIKey: JCOTZHVZTJRVID-UTKFAANNSA-N
• XLogP: 5.25
• TPSA: 166.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.82
LogP ≤ 5	5.25
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-[(2S,3S)-2-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[(2S,3S)-2-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide (CID 44506643) is N'-(2-aminophenyl)-N-[(2S,3S)-2-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-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)-2-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide?

The canonical SMILES for N'-(2-aminophenyl)-N-[(2S,3S)-2-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide is C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)CCCCCC(=O)Nc3ccccc3N)ccc2O[C@@H]1CN(C)C(=O)Nc1ccc(F)cc1.

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

The InChIKey is JCOTZHVZTJRVID-UTKFAANNSA-N. The full InChI is InChI=1S/C37H47FN6O6/c1-24-21-44(25(2)23-45)36(48)20-26-19-29(40-34(46)11-5-4-6-12-35(47)42-31-10-8-7-9-30(31)39)17-18-32(26)50-33(24)22-43(3)37(49)41-28-15-13-27(38)14-16-28/h7-10,13-19,24-25,33,45H,4-6,11-12,20-23,39H2,1-3H3,(H,40,46)(H,41,49)(H,42,47)/t24-,25-,33+/m0/s1.

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

N'-(2-aminophenyl)-N-[(2S,3S)-2-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide has a molecular weight of 690.82 g/mol, XLogP of 5.25, 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-[(2S,3S)-2-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide is sourced from PubChem (CID 44506643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).