N'-(2-aminophenyl)-N-[(2S,3S)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide

C35H47N7O7 — CID 44506204

About N'-(2-aminophenyl)-N-[(2S,3S)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide

N'-(2-aminophenyl)-N-[(2S,3S)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide (PubChem CID 44506204) has the molecular formula C35H47N7O7 and a molecular weight of 677.80 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[(2S,3S)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[(2S,3S)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide
• PubChem CID: 44506204
• Molecular Formula: C35H47N7O7
• Molecular Weight: 677.80 g/mol
• Exact Mass: 677.35
• IUPAC Name: N'-(2-aminophenyl)-N-[(2S,3S)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide
• SMILES: Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)CCCCCC(=O)Nc3ccccc3N)cc2C(=O)N([C@H](C)CO)C[C@@H]1C
• InChI: InChI=1S/C35H47N7O7/c1-21-18-42(22(2)20-43)34(46)26-17-25(37-31(44)13-7-6-8-14-32(45)38-28-12-10-9-11-27(28)36)15-16-29(26)48-30(21)19-41(5)35(47)39-33-23(3)40-49-24(33)4/h9-12,15-17,21-22,30,43H,6-8,13-14,18-20,36H2,1-5H3,(H,37,44)(H,38,45)(H,39,47)/t21-,22+,30+/m0/s1
• InChIKey: WGPDZXQQAGGFCY-IABYTQIASA-N
• XLogP: 4.79
• TPSA: 192.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.80
LogP ≤ 5	4.79
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,3S)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[(2S,3S)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide (CID 44506204) is N'-(2-aminophenyl)-N-[(2S,3S)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide.

What is the SMILES notation for N'-(2-aminophenyl)-N-[(2S,3S)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide?

The canonical SMILES for N'-(2-aminophenyl)-N-[(2S,3S)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide is Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)CCCCCC(=O)Nc3ccccc3N)cc2C(=O)N([C@H](C)CO)C[C@@H]1C.

What is the InChIKey of N'-(2-aminophenyl)-N-[(2S,3S)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide?

The InChIKey is WGPDZXQQAGGFCY-IABYTQIASA-N. The full InChI is InChI=1S/C35H47N7O7/c1-21-18-42(22(2)20-43)34(46)26-17-25(37-31(44)13-7-6-8-14-32(45)38-28-12-10-9-11-27(28)36)15-16-29(26)48-30(21)19-41(5)35(47)39-33-23(3)40-49-24(33)4/h9-12,15-17,21-22,30,43H,6-8,13-14,18-20,36H2,1-5H3,(H,37,44)(H,38,45)(H,39,47)/t21-,22+,30+/m0/s1.

What are the key properties of N'-(2-aminophenyl)-N-[(2S,3S)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide?

N'-(2-aminophenyl)-N-[(2S,3S)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide has a molecular weight of 677.80 g/mol, XLogP of 4.79, 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,3S)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide is sourced from PubChem (CID 44506204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).