benzyl N-[1-(4-hydroxy-2,6-dimethylphenyl)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-[(3-oxo-1-phenylbutan-2-yl)carbamoyl]nonan-2-yl]carbamate

C41H53N3O8 — CID 158586741

About benzyl N-[1-(4-hydroxy-2,6-dimethylphenyl)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-[(3-oxo-1-phenylbutan-2-yl)carbamoyl]nonan-2-yl]carbamate

benzyl N-[1-(4-hydroxy-2,6-dimethylphenyl)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-[(3-oxo-1-phenylbutan-2-yl)carbamoyl]nonan-2-yl]carbamate (PubChem CID 158586741) has the molecular formula C41H53N3O8 and a molecular weight of 715.89 g/mol. Its IUPAC name is benzyl N-[1-(4-hydroxy-2,6-dimethylphenyl)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-[(3-oxo-1-phenylbutan-2-yl)carbamoyl]nonan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-(4-hydroxy-2,6-dimethylphenyl)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-[(3-oxo-1-phenylbutan-2-yl)carbamoyl]nonan-2-yl]carbamate
• PubChem CID: 158586741
• Molecular Formula: C41H53N3O8
• Molecular Weight: 715.89 g/mol
• Exact Mass: 715.38
• IUPAC Name: benzyl N-[1-(4-hydroxy-2,6-dimethylphenyl)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-[(3-oxo-1-phenylbutan-2-yl)carbamoyl]nonan-2-yl]carbamate
• SMILES: CC(=O)C(Cc1ccccc1)NC(=O)C(CCCCNC(=O)OC(C)(C)C)CC(=O)C(Cc1c(C)cc(O)cc1C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C41H53N3O8/c1-27-21-33(46)22-28(2)34(27)25-36(44-40(50)51-26-31-17-11-8-12-18-31)37(47)24-32(19-13-14-20-42-39(49)52-41(4,5)6)38(48)43-35(29(3)45)23-30-15-9-7-10-16-30/h7-12,15-18,21-22,32,35-36,46H,13-14,19-20,23-26H2,1-6H3,(H,42,49)(H,43,48)(H,44,50)
• InChIKey: HHRLYSKVXOCTSV-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 160.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.89
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(4-hydroxy-2,6-dimethylphenyl)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-[(3-oxo-1-phenylbutan-2-yl)carbamoyl]nonan-2-yl]carbamate?

The IUPAC name of benzyl N-[1-(4-hydroxy-2,6-dimethylphenyl)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-[(3-oxo-1-phenylbutan-2-yl)carbamoyl]nonan-2-yl]carbamate (CID 158586741) is benzyl N-[1-(4-hydroxy-2,6-dimethylphenyl)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-[(3-oxo-1-phenylbutan-2-yl)carbamoyl]nonan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[1-(4-hydroxy-2,6-dimethylphenyl)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-[(3-oxo-1-phenylbutan-2-yl)carbamoyl]nonan-2-yl]carbamate?

The canonical SMILES for benzyl N-[1-(4-hydroxy-2,6-dimethylphenyl)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-[(3-oxo-1-phenylbutan-2-yl)carbamoyl]nonan-2-yl]carbamate is CC(=O)C(Cc1ccccc1)NC(=O)C(CCCCNC(=O)OC(C)(C)C)CC(=O)C(Cc1c(C)cc(O)cc1C)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[1-(4-hydroxy-2,6-dimethylphenyl)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-[(3-oxo-1-phenylbutan-2-yl)carbamoyl]nonan-2-yl]carbamate?

The InChIKey is HHRLYSKVXOCTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H53N3O8/c1-27-21-33(46)22-28(2)34(27)25-36(44-40(50)51-26-31-17-11-8-12-18-31)37(47)24-32(19-13-14-20-42-39(49)52-41(4,5)6)38(48)43-35(29(3)45)23-30-15-9-7-10-16-30/h7-12,15-18,21-22,32,35-36,46H,13-14,19-20,23-26H2,1-6H3,(H,42,49)(H,43,48)(H,44,50).

What are the key properties of benzyl N-[1-(4-hydroxy-2,6-dimethylphenyl)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-[(3-oxo-1-phenylbutan-2-yl)carbamoyl]nonan-2-yl]carbamate?

benzyl N-[1-(4-hydroxy-2,6-dimethylphenyl)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-[(3-oxo-1-phenylbutan-2-yl)carbamoyl]nonan-2-yl]carbamate has a molecular weight of 715.89 g/mol, XLogP of 6.43, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-(4-hydroxy-2,6-dimethylphenyl)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-[(3-oxo-1-phenylbutan-2-yl)carbamoyl]nonan-2-yl]carbamate is sourced from PubChem (CID 158586741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).