(3S)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C29H32N2O7 — CID 1174383

About (3S)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 1174383) has the molecular formula C29H32N2O7 and a molecular weight of 520.58 g/mol. Its IUPAC name is (3S)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 1174383
• Molecular Formula: C29H32N2O7
• Molecular Weight: 520.58 g/mol
• Exact Mass: 520.22
• IUPAC Name: (3S)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: COc1cc(OC)cc(N(C(=O)[C@@H]2COc3ccccc3O2)[C@H](C(=O)NC2CCCCC2)c2ccco2)c1
• InChI: InChI=1S/C29H32N2O7/c1-34-21-15-20(16-22(17-21)35-2)31(29(33)26-18-37-23-11-6-7-12-24(23)38-26)27(25-13-8-14-36-25)28(32)30-19-9-4-3-5-10-19/h6-8,11-17,19,26-27H,3-5,9-10,18H2,1-2H3,(H,30,32)/t26-,27-/m0/s1
• InChIKey: QTDKTTZPTRVXNC-SVBPBHIXSA-N
• XLogP: 4.66
• TPSA: 99.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.58
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of (3S)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 1174383) is (3S)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for (3S)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for (3S)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1cc(OC)cc(N(C(=O)[C@@H]2COc3ccccc3O2)[C@H](C(=O)NC2CCCCC2)c2ccco2)c1.

What is the InChIKey of (3S)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is QTDKTTZPTRVXNC-SVBPBHIXSA-N. The full InChI is InChI=1S/C29H32N2O7/c1-34-21-15-20(16-22(17-21)35-2)31(29(33)26-18-37-23-11-6-7-12-24(23)38-26)27(25-13-8-14-36-25)28(32)30-19-9-4-3-5-10-19/h6-8,11-17,19,26-27H,3-5,9-10,18H2,1-2H3,(H,30,32)/t26-,27-/m0/s1.

What are the key properties of (3S)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

(3S)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 520.58 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 1174383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).