(3R)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C36H44N2O9 — CID 99652960

About (3R)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 99652960) has the molecular formula C36H44N2O9 and a molecular weight of 648.75 g/mol. Its IUPAC name is (3R)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 99652960
• Molecular Formula: C36H44N2O9
• Molecular Weight: 648.75 g/mol
• Exact Mass: 648.30
• IUPAC Name: (3R)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: COc1ccc(CCN(C(=O)[C@H]2COc3ccccc3O2)[C@@H](C(=O)NC2CCCCC2)c2cc(OC)c(OC)c(OC)c2)cc1OC
• InChI: InChI=1S/C36H44N2O9/c1-41-26-16-15-23(19-29(26)42-2)17-18-38(36(40)32-22-46-27-13-9-10-14-28(27)47-32)33(35(39)37-25-11-7-6-8-12-25)24-20-30(43-3)34(45-5)31(21-24)44-4/h9-10,13-16,19-21,25,32-33H,6-8,11-12,17-18,22H2,1-5H3,(H,37,39)/t32-,33-/m1/s1
• InChIKey: QEKXGPAMHUVYRI-CZNDPXEESA-N
• XLogP: 5.13
• TPSA: 114.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.75
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of (3R)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 99652960) is (3R)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for (3R)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for (3R)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1ccc(CCN(C(=O)[C@H]2COc3ccccc3O2)[C@@H](C(=O)NC2CCCCC2)c2cc(OC)c(OC)c(OC)c2)cc1OC.

What is the InChIKey of (3R)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is QEKXGPAMHUVYRI-CZNDPXEESA-N. The full InChI is InChI=1S/C36H44N2O9/c1-41-26-16-15-23(19-29(26)42-2)17-18-38(36(40)32-22-46-27-13-9-10-14-28(27)47-32)33(35(39)37-25-11-7-6-8-12-25)24-20-30(43-3)34(45-5)31(21-24)44-4/h9-10,13-16,19-21,25,32-33H,6-8,11-12,17-18,22H2,1-5H3,(H,37,39)/t32-,33-/m1/s1.

What are the key properties of (3R)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

(3R)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 648.75 g/mol, XLogP of 5.13, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 99652960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).