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

C40H48N6O6 — CID 44506756

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

N-(2-aminophenyl)-N'-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(naphthalen-1-ylcarbamoyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide (PubChem CID 44506756) has the molecular formula C40H48N6O6 and a molecular weight of 708.86 g/mol. Its IUPAC name is N-(2-aminophenyl)-N'-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(naphthalen-1-ylcarbamoyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-N'-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(naphthalen-1-ylcarbamoyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide
• PubChem CID: 44506756
• Molecular Formula: C40H48N6O6
• Molecular Weight: 708.86 g/mol
• Exact Mass: 708.36
• IUPAC Name: N-(2-aminophenyl)-N'-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(naphthalen-1-ylcarbamoyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide
• SMILES: C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2cccc3ccccc23)Oc2c(NC(=O)CCCCCC(=O)Nc3ccccc3N)cccc2C1=O
• InChI: InChI=1S/C40H48N6O6/c1-26-23-46(27(2)25-47)39(50)30-16-12-20-34(43-37(49)22-6-4-5-21-36(48)42-33-18-10-9-17-31(33)41)38(30)52-35(26)24-45(3)40(51)44-32-19-11-14-28-13-7-8-15-29(28)32/h7-20,26-27,35,47H,4-6,21-25,41H2,1-3H3,(H,42,48)(H,43,49)(H,44,51)/t26-,27+,35+/m0/s1
• InChIKey: VYKUZMBIAANNOM-FQWYTPLZSA-N
• XLogP: 6.33
• TPSA: 166.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.86
LogP ≤ 5	6.33
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)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(naphthalen-1-ylcarbamoyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide?

The IUPAC name of N-(2-aminophenyl)-N'-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(naphthalen-1-ylcarbamoyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide (CID 44506756) is N-(2-aminophenyl)-N'-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(naphthalen-1-ylcarbamoyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide.

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

The canonical SMILES for N-(2-aminophenyl)-N'-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(naphthalen-1-ylcarbamoyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide is C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2cccc3ccccc23)Oc2c(NC(=O)CCCCCC(=O)Nc3ccccc3N)cccc2C1=O.

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

The InChIKey is VYKUZMBIAANNOM-FQWYTPLZSA-N. The full InChI is InChI=1S/C40H48N6O6/c1-26-23-46(27(2)25-47)39(50)30-16-12-20-34(43-37(49)22-6-4-5-21-36(48)42-33-18-10-9-17-31(33)41)38(30)52-35(26)24-45(3)40(51)44-32-19-11-14-28-13-7-8-15-29(28)32/h7-20,26-27,35,47H,4-6,21-25,41H2,1-3H3,(H,42,48)(H,43,49)(H,44,51)/t26-,27+,35+/m0/s1.

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

N-(2-aminophenyl)-N'-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(naphthalen-1-ylcarbamoyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide has a molecular weight of 708.86 g/mol, XLogP of 6.33, 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)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(naphthalen-1-ylcarbamoyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide is sourced from PubChem (CID 44506756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).