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

C37H49N5O5 — CID 44507756

About N'-(2-aminophenyl)-N-[(2R,3R)-2-[[benzyl(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-[[benzyl(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 44507756) has the molecular formula C37H49N5O5 and a molecular weight of 643.83 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[(2R,3R)-2-[[benzyl(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-[[benzyl(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: 44507756
• Molecular Formula: C37H49N5O5
• Molecular Weight: 643.83 g/mol
• Exact Mass: 643.37
• IUPAC Name: N'-(2-aminophenyl)-N-[(2R,3R)-2-[[benzyl(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)Cc1ccccc1
• InChI: InChI=1S/C37H49N5O5/c1-26-22-42(27(2)25-43)37(46)21-29-20-30(18-19-33(29)47-34(26)24-41(3)23-28-12-6-4-7-13-28)39-35(44)16-8-5-9-17-36(45)40-32-15-11-10-14-31(32)38/h4,6-7,10-15,18-20,26-27,34,43H,5,8-9,16-17,21-25,38H2,1-3H3,(H,39,44)(H,40,45)/t26-,27-,34+/m1/s1
• InChIKey: ISYWMCSQLOVTPH-NCXXJVAISA-N
• XLogP: 5.08
• TPSA: 137.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.83
LogP ≤ 5	5.08
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-[(2R,3R)-2-[[benzyl(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-[[benzyl(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 44507756) is N'-(2-aminophenyl)-N-[(2R,3R)-2-[[benzyl(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-[[benzyl(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-[[benzyl(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)Cc1ccccc1.

What is the InChIKey of N'-(2-aminophenyl)-N-[(2R,3R)-2-[[benzyl(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 ISYWMCSQLOVTPH-NCXXJVAISA-N. The full InChI is InChI=1S/C37H49N5O5/c1-26-22-42(27(2)25-43)37(46)21-29-20-30(18-19-33(29)47-34(26)24-41(3)23-28-12-6-4-7-13-28)39-35(44)16-8-5-9-17-36(45)40-32-15-11-10-14-31(32)38/h4,6-7,10-15,18-20,26-27,34,43H,5,8-9,16-17,21-25,38H2,1-3H3,(H,39,44)(H,40,45)/t26-,27-,34+/m1/s1.

What are the key properties of N'-(2-aminophenyl)-N-[(2R,3R)-2-[[benzyl(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-[[benzyl(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 643.83 g/mol, XLogP of 5.08, 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-[(2R,3R)-2-[[benzyl(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 44507756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).