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

C30H32N2O6 — CID 1174455

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

(3S)-N-(4-acetylphenyl)-N-[(1S)-2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 1174455) has the molecular formula C30H32N2O6 and a molecular weight of 516.59 g/mol. Its IUPAC name is (3S)-N-(4-acetylphenyl)-N-[(1S)-2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-(4-acetylphenyl)-N-[(1S)-2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 1174455
• Molecular Formula: C30H32N2O6
• Molecular Weight: 516.59 g/mol
• Exact Mass: 516.23
• IUPAC Name: (3S)-N-(4-acetylphenyl)-N-[(1S)-2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: CC(=O)c1ccc(N(C(=O)[C@@H]2COc3ccccc3O2)[C@H](C(=O)NC2CCCCC2)c2ccc(C)o2)cc1
• InChI: InChI=1S/C30H32N2O6/c1-19-12-17-26(37-19)28(29(34)31-22-8-4-3-5-9-22)32(23-15-13-21(14-16-23)20(2)33)30(35)27-18-36-24-10-6-7-11-25(24)38-27/h6-7,10-17,22,27-28H,3-5,8-9,18H2,1-2H3,(H,31,34)/t27-,28-/m0/s1
• InChIKey: DHQBHJUDVJQFPF-NSOVKSMOSA-N
• XLogP: 5.15
• TPSA: 98.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.59
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3S)-N-(4-acetylphenyl)-N-[(1S)-2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 1174455) is (3S)-N-(4-acetylphenyl)-N-[(1S)-2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

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

The canonical SMILES for (3S)-N-(4-acetylphenyl)-N-[(1S)-2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC(=O)c1ccc(N(C(=O)[C@@H]2COc3ccccc3O2)[C@H](C(=O)NC2CCCCC2)c2ccc(C)o2)cc1.

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

The InChIKey is DHQBHJUDVJQFPF-NSOVKSMOSA-N. The full InChI is InChI=1S/C30H32N2O6/c1-19-12-17-26(37-19)28(29(34)31-22-8-4-3-5-9-22)32(23-15-13-21(14-16-23)20(2)33)30(35)27-18-36-24-10-6-7-11-25(24)38-27/h6-7,10-17,22,27-28H,3-5,8-9,18H2,1-2H3,(H,31,34)/t27-,28-/m0/s1.

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

(3S)-N-(4-acetylphenyl)-N-[(1S)-2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 516.59 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(4-acetylphenyl)-N-[(1S)-2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 1174455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).