N-(2-aminophenyl)-4-[[[(2S,3R)-8-(cyclohexylcarbamoylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide

C37H48N6O5 — CID 44506439

About N-(2-aminophenyl)-4-[[[(2S,3R)-8-(cyclohexylcarbamoylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide

N-(2-aminophenyl)-4-[[[(2S,3R)-8-(cyclohexylcarbamoylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide (PubChem CID 44506439) has the molecular formula C37H48N6O5 and a molecular weight of 656.83 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[(2S,3R)-8-(cyclohexylcarbamoylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-4-[[[(2S,3R)-8-(cyclohexylcarbamoylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide
• PubChem CID: 44506439
• Molecular Formula: C37H48N6O5
• Molecular Weight: 656.83 g/mol
• Exact Mass: 656.37
• IUPAC Name: N-(2-aminophenyl)-4-[[[(2S,3R)-8-(cyclohexylcarbamoylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide
• SMILES: C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2O[C@@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1
• InChI: InChI=1S/C37H48N6O5/c1-24-20-43(25(2)23-44)36(46)30-19-29(40-37(47)39-28-9-5-4-6-10-28)17-18-33(30)48-34(24)22-42(3)21-26-13-15-27(16-14-26)35(45)41-32-12-8-7-11-31(32)38/h7-8,11-19,24-25,28,34,44H,4-6,9-10,20-23,38H2,1-3H3,(H,41,45)(H2,39,40,47)/t24-,25-,34-/m1/s1
• InChIKey: BJYBTEBFOCPWSG-DSRMTXSPSA-N
• XLogP: 5.33
• TPSA: 149.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.83
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[[(2S,3R)-8-(cyclohexylcarbamoylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide?

The IUPAC name of N-(2-aminophenyl)-4-[[[(2S,3R)-8-(cyclohexylcarbamoylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide (CID 44506439) is N-(2-aminophenyl)-4-[[[(2S,3R)-8-(cyclohexylcarbamoylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide.

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

The canonical SMILES for N-(2-aminophenyl)-4-[[[(2S,3R)-8-(cyclohexylcarbamoylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide is C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2O[C@@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1.

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

The InChIKey is BJYBTEBFOCPWSG-DSRMTXSPSA-N. The full InChI is InChI=1S/C37H48N6O5/c1-24-20-43(25(2)23-44)36(46)30-19-29(40-37(47)39-28-9-5-4-6-10-28)17-18-33(30)48-34(24)22-42(3)21-26-13-15-27(16-14-26)35(45)41-32-12-8-7-11-31(32)38/h7-8,11-19,24-25,28,34,44H,4-6,9-10,20-23,38H2,1-3H3,(H,41,45)(H2,39,40,47)/t24-,25-,34-/m1/s1.

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

N-(2-aminophenyl)-4-[[[(2S,3R)-8-(cyclohexylcarbamoylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide has a molecular weight of 656.83 g/mol, XLogP of 5.33, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-4-[[[(2S,3R)-8-(cyclohexylcarbamoylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide is sourced from PubChem (CID 44506439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).