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

C31H34N2O5 — CID 1144330

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

(3S)-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 1144330) has the molecular formula C31H34N2O5 and a molecular weight of 514.62 g/mol. Its IUPAC name is (3S)-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 1144330
• Molecular Formula: C31H34N2O5
• Molecular Weight: 514.62 g/mol
• Exact Mass: 514.25
• IUPAC Name: (3S)-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: COc1ccc([C@@H](C(=O)NC2CCCC2)N(CCc2ccccc2)C(=O)[C@@H]2COc3ccccc3O2)cc1
• InChI: InChI=1S/C31H34N2O5/c1-36-25-17-15-23(16-18-25)29(30(34)32-24-11-5-6-12-24)33(20-19-22-9-3-2-4-10-22)31(35)28-21-37-26-13-7-8-14-27(26)38-28/h2-4,7-10,13-18,24,28-29H,5-6,11-12,19-21H2,1H3,(H,32,34)/t28-,29-/m0/s1
• InChIKey: FEXATXOIMWSQRS-VMPREFPWSA-N
• XLogP: 4.71
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.62
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3S)-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 1144330) is (3S)-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

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

The canonical SMILES for (3S)-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1ccc([C@@H](C(=O)NC2CCCC2)N(CCc2ccccc2)C(=O)[C@@H]2COc3ccccc3O2)cc1.

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

The InChIKey is FEXATXOIMWSQRS-VMPREFPWSA-N. The full InChI is InChI=1S/C31H34N2O5/c1-36-25-17-15-23(16-18-25)29(30(34)32-24-11-5-6-12-24)33(20-19-22-9-3-2-4-10-22)31(35)28-21-37-26-13-7-8-14-27(26)38-28/h2-4,7-10,13-18,24,28-29H,5-6,11-12,19-21H2,1H3,(H,32,34)/t28-,29-/m0/s1.

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

(3S)-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 514.62 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 1144330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).