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

C37H46N6O8 — CID 44506565

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

N-(2-aminophenyl)-N'-[(2S,3R)-2-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide (PubChem CID 44506565) has the molecular formula C37H46N6O8 and a molecular weight of 702.81 g/mol. Its IUPAC name is N-(2-aminophenyl)-N'-[(2S,3R)-2-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-N'-[(2S,3R)-2-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide
• PubChem CID: 44506565
• Molecular Formula: C37H46N6O8
• Molecular Weight: 702.81 g/mol
• Exact Mass: 702.34
• IUPAC Name: N-(2-aminophenyl)-N'-[(2S,3R)-2-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-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)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C37H46N6O8/c1-23-19-43(24(2)21-44)36(47)26-10-9-13-29(41-34(46)15-6-4-5-14-33(45)40-28-12-8-7-11-27(28)38)35(26)51-32(23)20-42(3)37(48)39-25-16-17-30-31(18-25)50-22-49-30/h7-13,16-18,23-24,32,44H,4-6,14-15,19-22,38H2,1-3H3,(H,39,48)(H,40,45)(H,41,46)/t23-,24-,32-/m1/s1
• InChIKey: ONZQGCJRKDAPEZ-GOFIJKOKSA-N
• XLogP: 4.91
• TPSA: 184.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.81
LogP ≤ 5	4.91
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'-[(2S,3R)-2-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide?

The IUPAC name of N-(2-aminophenyl)-N'-[(2S,3R)-2-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide (CID 44506565) is N-(2-aminophenyl)-N'-[(2S,3R)-2-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide.

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

The canonical SMILES for N-(2-aminophenyl)-N'-[(2S,3R)-2-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-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)Nc1ccc2c(c1)OCO2.

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

The InChIKey is ONZQGCJRKDAPEZ-GOFIJKOKSA-N. The full InChI is InChI=1S/C37H46N6O8/c1-23-19-43(24(2)21-44)36(47)26-10-9-13-29(41-34(46)15-6-4-5-14-33(45)40-28-12-8-7-11-27(28)38)35(26)51-32(23)20-42(3)37(48)39-25-16-17-30-31(18-25)50-22-49-30/h7-13,16-18,23-24,32,44H,4-6,14-15,19-22,38H2,1-3H3,(H,39,48)(H,40,45)(H,41,46)/t23-,24-,32-/m1/s1.

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

N-(2-aminophenyl)-N'-[(2S,3R)-2-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide has a molecular weight of 702.81 g/mol, XLogP of 4.91, 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'-[(2S,3R)-2-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide is sourced from PubChem (CID 44506565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).