(3S)-N-[(1R)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C29H32N2O6 — CID 1174424

About (3S)-N-[(1R)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[(1R)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 1174424) has the molecular formula C29H32N2O6 and a molecular weight of 504.58 g/mol. Its IUPAC name is (3S)-N-[(1R)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(1R)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 1174424
• Molecular Formula: C29H32N2O6
• Molecular Weight: 504.58 g/mol
• Exact Mass: 504.23
• IUPAC Name: (3S)-N-[(1R)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: COc1ccc(CN(C(=O)[C@@H]2COc3ccccc3O2)[C@@H](C(=O)NC2CCCCC2)c2ccco2)cc1
• InChI: InChI=1S/C29H32N2O6/c1-34-22-15-13-20(14-16-22)18-31(29(33)26-19-36-23-10-5-6-11-24(23)37-26)27(25-12-7-17-35-25)28(32)30-21-8-3-2-4-9-21/h5-7,10-17,21,26-27H,2-4,8-9,18-19H2,1H3,(H,30,32)/t26-,27+/m0/s1
• InChIKey: APPHFDUWRNSKFH-RRPNLBNLSA-N
• XLogP: 4.65
• TPSA: 90.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.58
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3S)-N-[(1R)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 1174424) is (3S)-N-[(1R)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

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

The canonical SMILES for (3S)-N-[(1R)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1ccc(CN(C(=O)[C@@H]2COc3ccccc3O2)[C@@H](C(=O)NC2CCCCC2)c2ccco2)cc1.

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

The InChIKey is APPHFDUWRNSKFH-RRPNLBNLSA-N. The full InChI is InChI=1S/C29H32N2O6/c1-34-22-15-13-20(14-16-22)18-31(29(33)26-19-36-23-10-5-6-11-24(23)37-26)27(25-12-7-17-35-25)28(32)30-21-8-3-2-4-9-21/h5-7,10-17,21,26-27H,2-4,8-9,18-19H2,1H3,(H,30,32)/t26-,27+/m0/s1.

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

(3S)-N-[(1R)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 504.58 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(1R)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 1174424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).