N-[(2S,3S)-2-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethylpyrazole-3-carboxamide

C36H43N7O5 — CID 44506718

About N-[(2S,3S)-2-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethylpyrazole-3-carboxamide

N-[(2S,3S)-2-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethylpyrazole-3-carboxamide (PubChem CID 44506718) has the molecular formula C36H43N7O5 and a molecular weight of 653.78 g/mol. Its IUPAC name is N-[(2S,3S)-2-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-2-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethylpyrazole-3-carboxamide
• PubChem CID: 44506718
• Molecular Formula: C36H43N7O5
• Molecular Weight: 653.78 g/mol
• Exact Mass: 653.33
• IUPAC Name: N-[(2S,3S)-2-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethylpyrazole-3-carboxamide
• SMILES: Cc1cc(C(=O)Nc2cccc3c2O[C@H](CN(C)Cc2ccc(C(=O)Nc4ccccc4N)cc2)[C@@H](C)CN([C@H](C)CO)C3=O)n(C)n1
• InChI: InChI=1S/C36H43N7O5/c1-22-18-43(24(3)21-44)36(47)27-9-8-12-30(39-35(46)31-17-23(2)40-42(31)5)33(27)48-32(22)20-41(4)19-25-13-15-26(16-14-25)34(45)38-29-11-7-6-10-28(29)37/h6-17,22,24,32,44H,18-21,37H2,1-5H3,(H,38,45)(H,39,46)/t22-,24+,32+/m0/s1
• InChIKey: KFJWXWMGNBHOHQ-PJDZOMOHSA-N
• XLogP: 4.17
• TPSA: 155.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.78
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-2-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethylpyrazole-3-carboxamide?

The IUPAC name of N-[(2S,3S)-2-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethylpyrazole-3-carboxamide (CID 44506718) is N-[(2S,3S)-2-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(2S,3S)-2-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethylpyrazole-3-carboxamide?

The canonical SMILES for N-[(2S,3S)-2-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethylpyrazole-3-carboxamide is Cc1cc(C(=O)Nc2cccc3c2O[C@H](CN(C)Cc2ccc(C(=O)Nc4ccccc4N)cc2)[C@@H](C)CN([C@H](C)CO)C3=O)n(C)n1.

What is the InChIKey of N-[(2S,3S)-2-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethylpyrazole-3-carboxamide?

The InChIKey is KFJWXWMGNBHOHQ-PJDZOMOHSA-N. The full InChI is InChI=1S/C36H43N7O5/c1-22-18-43(24(3)21-44)36(47)27-9-8-12-30(39-35(46)31-17-23(2)40-42(31)5)33(27)48-32(22)20-41(4)19-25-13-15-26(16-14-25)34(45)38-29-11-7-6-10-28(29)37/h6-17,22,24,32,44H,18-21,37H2,1-5H3,(H,38,45)(H,39,46)/t22-,24+,32+/m0/s1.

What are the key properties of N-[(2S,3S)-2-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethylpyrazole-3-carboxamide?

N-[(2S,3S)-2-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethylpyrazole-3-carboxamide has a molecular weight of 653.78 g/mol, XLogP of 4.17, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-2-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 44506718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).