(3S)-N-benzyl-N-[(1R)-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C33H32N2O6 — CID 1150932

About (3S)-N-benzyl-N-[(1R)-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-benzyl-N-[(1R)-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 1150932) has the molecular formula C33H32N2O6 and a molecular weight of 552.63 g/mol. Its IUPAC name is (3S)-N-benzyl-N-[(1R)-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-benzyl-N-[(1R)-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 1150932
• Molecular Formula: C33H32N2O6
• Molecular Weight: 552.63 g/mol
• Exact Mass: 552.23
• IUPAC Name: (3S)-N-benzyl-N-[(1R)-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: COc1ccc(CNC(=O)[C@@H](c2ccc(OC)cc2)N(Cc2ccccc2)C(=O)[C@@H]2COc3ccccc3O2)cc1
• InChI: InChI=1S/C33H32N2O6/c1-38-26-16-12-23(13-17-26)20-34-32(36)31(25-14-18-27(39-2)19-15-25)35(21-24-8-4-3-5-9-24)33(37)30-22-40-28-10-6-7-11-29(28)41-30/h3-19,30-31H,20-22H2,1-2H3,(H,34,36)/t30-,31+/m0/s1
• InChIKey: CUVVWDRPIUUVRC-IOWSJCHKSA-N
• XLogP: 4.93
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.63
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-N-benzyl-N-[(1R)-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of (3S)-N-benzyl-N-[(1R)-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 1150932) is (3S)-N-benzyl-N-[(1R)-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for (3S)-N-benzyl-N-[(1R)-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for (3S)-N-benzyl-N-[(1R)-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1ccc(CNC(=O)[C@@H](c2ccc(OC)cc2)N(Cc2ccccc2)C(=O)[C@@H]2COc3ccccc3O2)cc1.

What is the InChIKey of (3S)-N-benzyl-N-[(1R)-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is CUVVWDRPIUUVRC-IOWSJCHKSA-N. The full InChI is InChI=1S/C33H32N2O6/c1-38-26-16-12-23(13-17-26)20-34-32(36)31(25-14-18-27(39-2)19-15-25)35(21-24-8-4-3-5-9-24)33(37)30-22-40-28-10-6-7-11-29(28)41-30/h3-19,30-31H,20-22H2,1-2H3,(H,34,36)/t30-,31+/m0/s1.

What are the key properties of (3S)-N-benzyl-N-[(1R)-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

(3S)-N-benzyl-N-[(1R)-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 552.63 g/mol, XLogP of 4.93, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-benzyl-N-[(1R)-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 1150932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).