N-[(1S)-2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)pyrazine-2-carboxamide

C28H28N4O6 — CID 40652149

About N-[(1S)-2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)pyrazine-2-carboxamide

N-[(1S)-2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)pyrazine-2-carboxamide (PubChem CID 40652149) has the molecular formula C28H28N4O6 and a molecular weight of 516.55 g/mol. Its IUPAC name is N-[(1S)-2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)pyrazine-2-carboxamide
• PubChem CID: 40652149
• Molecular Formula: C28H28N4O6
• Molecular Weight: 516.55 g/mol
• Exact Mass: 516.20
• IUPAC Name: N-[(1S)-2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)pyrazine-2-carboxamide
• SMILES: COc1cc([C@@H](C(=O)NCc2ccccc2)N(Cc2ccco2)C(=O)c2cnccn2)cc(OC)c1OC
• InChI: InChI=1S/C28H28N4O6/c1-35-23-14-20(15-24(36-2)26(23)37-3)25(27(33)31-16-19-8-5-4-6-9-19)32(18-21-10-7-13-38-21)28(34)22-17-29-11-12-30-22/h4-15,17,25H,16,18H2,1-3H3,(H,31,33)/t25-/m0/s1
• InChIKey: OTUWCRQSZYVNKP-VWLOTQADSA-N
• XLogP: 3.80
• TPSA: 116.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.55
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)pyrazine-2-carboxamide?

The IUPAC name of N-[(1S)-2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)pyrazine-2-carboxamide (CID 40652149) is N-[(1S)-2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)pyrazine-2-carboxamide.

What is the SMILES notation for N-[(1S)-2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)pyrazine-2-carboxamide?

The canonical SMILES for N-[(1S)-2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)pyrazine-2-carboxamide is COc1cc([C@@H](C(=O)NCc2ccccc2)N(Cc2ccco2)C(=O)c2cnccn2)cc(OC)c1OC.

What is the InChIKey of N-[(1S)-2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)pyrazine-2-carboxamide?

The InChIKey is OTUWCRQSZYVNKP-VWLOTQADSA-N. The full InChI is InChI=1S/C28H28N4O6/c1-35-23-14-20(15-24(36-2)26(23)37-3)25(27(33)31-16-19-8-5-4-6-9-19)32(18-21-10-7-13-38-21)28(34)22-17-29-11-12-30-22/h4-15,17,25H,16,18H2,1-3H3,(H,31,33)/t25-/m0/s1.

What are the key properties of N-[(1S)-2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)pyrazine-2-carboxamide?

N-[(1S)-2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)pyrazine-2-carboxamide has a molecular weight of 516.55 g/mol, XLogP of 3.80, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 40652149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).