[6-[2-[ethyl-[4-[2-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]benzoyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate

C41H54N2O6 — CID 66627949

About [6-[2-[ethyl-[4-[2-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]benzoyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate

[6-[2-[ethyl-[4-[2-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]benzoyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate (PubChem CID 66627949) has the molecular formula C41H54N2O6 and a molecular weight of 670.89 g/mol. Its IUPAC name is [6-[2-[ethyl-[4-[2-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]benzoyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [6-[2-[ethyl-[4-[2-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]benzoyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate
• PubChem CID: 66627949
• Molecular Formula: C41H54N2O6
• Molecular Weight: 670.89 g/mol
• Exact Mass: 670.40
• IUPAC Name: [6-[2-[ethyl-[4-[2-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]benzoyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate
• SMILES: CCN(C(=O)c1ccc(CC(C)(C)NCC(=O)OC(C)(C)C)cc1)c1cc(OC)ccc1C1CCc2cc(OC(=O)C(C)(C)C)ccc2C1
• InChI: InChI=1S/C41H54N2O6/c1-11-43(37(45)28-14-12-27(13-15-28)25-41(8,9)42-26-36(44)49-40(5,6)7)35-24-32(47-10)20-21-34(35)31-17-16-30-23-33(19-18-29(30)22-31)48-38(46)39(2,3)4/h12-15,18-21,23-24,31,42H,11,16-17,22,25-26H2,1-10H3
• InChIKey: JJSMICIDHZBJBO-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.89
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[2-[ethyl-[4-[2-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]benzoyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate?

The IUPAC name of [6-[2-[ethyl-[4-[2-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]benzoyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate (CID 66627949) is [6-[2-[ethyl-[4-[2-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]benzoyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [6-[2-[ethyl-[4-[2-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]benzoyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [6-[2-[ethyl-[4-[2-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]benzoyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate is CCN(C(=O)c1ccc(CC(C)(C)NCC(=O)OC(C)(C)C)cc1)c1cc(OC)ccc1C1CCc2cc(OC(=O)C(C)(C)C)ccc2C1.

What is the InChIKey of [6-[2-[ethyl-[4-[2-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]benzoyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate?

The InChIKey is JJSMICIDHZBJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54N2O6/c1-11-43(37(45)28-14-12-27(13-15-28)25-41(8,9)42-26-36(44)49-40(5,6)7)35-24-32(47-10)20-21-34(35)31-17-16-30-23-33(19-18-29(30)22-31)48-38(46)39(2,3)4/h12-15,18-21,23-24,31,42H,11,16-17,22,25-26H2,1-10H3.

What are the key properties of [6-[2-[ethyl-[4-[2-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]benzoyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate?

[6-[2-[ethyl-[4-[2-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]benzoyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate has a molecular weight of 670.89 g/mol, XLogP of 7.84, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-[ethyl-[4-[2-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]benzoyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 66627949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).