N-[(1S)-2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[(3-methoxyphenyl)methyl]pyrazine-2-carboxamide

C29H28N4O4 — CID 1174495

About N-[(1S)-2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[(3-methoxyphenyl)methyl]pyrazine-2-carboxamide

N-[(1S)-2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[(3-methoxyphenyl)methyl]pyrazine-2-carboxamide (PubChem CID 1174495) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is N-[(1S)-2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[(3-methoxyphenyl)methyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[(3-methoxyphenyl)methyl]pyrazine-2-carboxamide
• PubChem CID: 1174495
• Molecular Formula: C29H28N4O4
• Molecular Weight: 496.57 g/mol
• Exact Mass: 496.21
• IUPAC Name: N-[(1S)-2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[(3-methoxyphenyl)methyl]pyrazine-2-carboxamide
• SMILES: COc1ccc([C@@H](C(=O)NCc2ccccc2)N(Cc2cccc(OC)c2)C(=O)c2cnccn2)cc1
• InChI: InChI=1S/C29H28N4O4/c1-36-24-13-11-23(12-14-24)27(28(34)32-18-21-7-4-3-5-8-21)33(29(35)26-19-30-15-16-31-26)20-22-9-6-10-25(17-22)37-2/h3-17,19,27H,18,20H2,1-2H3,(H,32,34)/t27-/m0/s1
• InChIKey: LIXAWWNLHIKFFT-MHZLTWQESA-N
• XLogP: 4.19
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.57
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[(3-methoxyphenyl)methyl]pyrazine-2-carboxamide?

The IUPAC name of N-[(1S)-2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[(3-methoxyphenyl)methyl]pyrazine-2-carboxamide (CID 1174495) is N-[(1S)-2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[(3-methoxyphenyl)methyl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[(1S)-2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[(3-methoxyphenyl)methyl]pyrazine-2-carboxamide?

The canonical SMILES for N-[(1S)-2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[(3-methoxyphenyl)methyl]pyrazine-2-carboxamide is COc1ccc([C@@H](C(=O)NCc2ccccc2)N(Cc2cccc(OC)c2)C(=O)c2cnccn2)cc1.

What is the InChIKey of N-[(1S)-2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[(3-methoxyphenyl)methyl]pyrazine-2-carboxamide?

The InChIKey is LIXAWWNLHIKFFT-MHZLTWQESA-N. The full InChI is InChI=1S/C29H28N4O4/c1-36-24-13-11-23(12-14-24)27(28(34)32-18-21-7-4-3-5-8-21)33(29(35)26-19-30-15-16-31-26)20-22-9-6-10-25(17-22)37-2/h3-17,19,27H,18,20H2,1-2H3,(H,32,34)/t27-/m0/s1.

What are the key properties of N-[(1S)-2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[(3-methoxyphenyl)methyl]pyrazine-2-carboxamide?

N-[(1S)-2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[(3-methoxyphenyl)methyl]pyrazine-2-carboxamide has a molecular weight of 496.57 g/mol, XLogP of 4.19, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[(3-methoxyphenyl)methyl]pyrazine-2-carboxamide is sourced from PubChem (CID 1174495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).