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

C34H34N2O6 — CID 98097307

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

(3S)-N-[(1S)-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 98097307) has the molecular formula C34H34N2O6 and a molecular weight of 566.65 g/mol. Its IUPAC name is (3S)-N-[(1S)-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(1S)-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 98097307
• Molecular Formula: C34H34N2O6
• Molecular Weight: 566.65 g/mol
• Exact Mass: 566.24
• IUPAC Name: (3S)-N-[(1S)-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: COc1ccc(CNC(=O)[C@H](c2ccc(OC)cc2)N(CCc2ccccc2)C(=O)[C@@H]2COc3ccccc3O2)cc1
• InChI: InChI=1S/C34H34N2O6/c1-39-27-16-12-25(13-17-27)22-35-33(37)32(26-14-18-28(40-2)19-15-26)36(21-20-24-8-4-3-5-9-24)34(38)31-23-41-29-10-6-7-11-30(29)42-31/h3-19,31-32H,20-23H2,1-2H3,(H,35,37)/t31-,32-/m0/s1
• InChIKey: WLSMNOQNIYBHGX-ACHIHNKUSA-N
• XLogP: 4.97
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.65
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3S)-N-[(1S)-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 98097307) is (3S)-N-[(1S)-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

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

The canonical SMILES for (3S)-N-[(1S)-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1ccc(CNC(=O)[C@H](c2ccc(OC)cc2)N(CCc2ccccc2)C(=O)[C@@H]2COc3ccccc3O2)cc1.

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

The InChIKey is WLSMNOQNIYBHGX-ACHIHNKUSA-N. The full InChI is InChI=1S/C34H34N2O6/c1-39-27-16-12-25(13-17-27)22-35-33(37)32(26-14-18-28(40-2)19-15-26)36(21-20-24-8-4-3-5-9-24)34(38)31-23-41-29-10-6-7-11-30(29)42-31/h3-19,31-32H,20-23H2,1-2H3,(H,35,37)/t31-,32-/m0/s1.

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

(3S)-N-[(1S)-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 566.65 g/mol, XLogP of 4.97, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(1S)-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 98097307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).