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

C38H48N6O8 — CID 44508002

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

N'-(2-aminophenyl)-N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide (PubChem CID 44508002) has the molecular formula C38H48N6O8 and a molecular weight of 716.84 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-5-[(2R)-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-[(2R,3R)-2-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide
• PubChem CID: 44508002
• Molecular Formula: C38H48N6O8
• Molecular Weight: 716.84 g/mol
• Exact Mass: 716.35
• IUPAC Name: N'-(2-aminophenyl)-N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-5-[(2R)-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)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C38H48N6O8/c1-24-20-44(25(2)22-45)37(48)18-26-17-27(40-35(46)11-5-4-6-12-36(47)42-30-10-8-7-9-29(30)39)13-15-31(26)52-34(24)21-43(3)38(49)41-28-14-16-32-33(19-28)51-23-50-32/h7-10,13-17,19,24-25,34,45H,4-6,11-12,18,20-23,39H2,1-3H3,(H,40,46)(H,41,49)(H,42,47)/t24-,25-,34+/m1/s1
• InChIKey: CINBMPYAPMXNKA-ACHOWJBZSA-N
• XLogP: 4.84
• TPSA: 184.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	716.84
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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,3R)-2-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-5-[(2R)-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-[(2R,3R)-2-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide (CID 44508002) is N'-(2-aminophenyl)-N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-5-[(2R)-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-[(2R,3R)-2-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-5-[(2R)-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-[(2R,3R)-2-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-5-[(2R)-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)Nc1ccc2c(c1)OCO2.

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

The InChIKey is CINBMPYAPMXNKA-ACHOWJBZSA-N. The full InChI is InChI=1S/C38H48N6O8/c1-24-20-44(25(2)22-45)37(48)18-26-17-27(40-35(46)11-5-4-6-12-36(47)42-30-10-8-7-9-29(30)39)13-15-31(26)52-34(24)21-43(3)38(49)41-28-14-16-32-33(19-28)51-23-50-32/h7-10,13-17,19,24-25,34,45H,4-6,11-12,18,20-23,39H2,1-3H3,(H,40,46)(H,41,49)(H,42,47)/t24-,25-,34+/m1/s1.

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

N'-(2-aminophenyl)-N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide has a molecular weight of 716.84 g/mol, XLogP of 4.84, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminophenyl)-N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide is sourced from PubChem (CID 44508002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).