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

C36H47N5O5 — CID 44506587

About N-(2-aminophenyl)-N'-[(2S,3R)-2-[[benzyl(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-[[benzyl(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 44506587) has the molecular formula C36H47N5O5 and a molecular weight of 629.80 g/mol. Its IUPAC name is N-(2-aminophenyl)-N'-[(2S,3R)-2-[[benzyl(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-[[benzyl(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: 44506587
• Molecular Formula: C36H47N5O5
• Molecular Weight: 629.80 g/mol
• Exact Mass: 629.36
• IUPAC Name: N-(2-aminophenyl)-N'-[(2S,3R)-2-[[benzyl(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)Cc1ccccc1
• InChI: InChI=1S/C36H47N5O5/c1-25-21-41(26(2)24-42)36(45)28-15-12-18-31(35(28)46-32(25)23-40(3)22-27-13-6-4-7-14-27)39-34(44)20-9-5-8-19-33(43)38-30-17-11-10-16-29(30)37/h4,6-7,10-18,25-26,32,42H,5,8-9,19-24,37H2,1-3H3,(H,38,43)(H,39,44)/t25-,26-,32-/m1/s1
• InChIKey: CMNGXMPORQTCON-ZAOJZYTHSA-N
• XLogP: 5.15
• TPSA: 137.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.80
LogP ≤ 5	5.15
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)-2-[[benzyl(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-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide (CID 44506587) is N-(2-aminophenyl)-N'-[(2S,3R)-2-[[benzyl(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-[[benzyl(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-[[benzyl(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)Cc1ccccc1.

What is the InChIKey of N-(2-aminophenyl)-N'-[(2S,3R)-2-[[benzyl(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 CMNGXMPORQTCON-ZAOJZYTHSA-N. The full InChI is InChI=1S/C36H47N5O5/c1-25-21-41(26(2)24-42)36(45)28-15-12-18-31(35(28)46-32(25)23-40(3)22-27-13-6-4-7-14-27)39-34(44)20-9-5-8-19-33(43)38-30-17-11-10-16-29(30)37/h4,6-7,10-18,25-26,32,42H,5,8-9,19-24,37H2,1-3H3,(H,38,43)(H,39,44)/t25-,26-,32-/m1/s1.

What are the key properties of N-(2-aminophenyl)-N'-[(2S,3R)-2-[[benzyl(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-[[benzyl(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 629.80 g/mol, XLogP of 5.15, 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)-2-[[benzyl(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 44506587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).