(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[2-[4-(naphthalen-1-ylmethyl)-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]propanamide

C30H33N5O5 — CID 142708736

About (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[2-[4-(naphthalen-1-ylmethyl)-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]propanamide

(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[2-[4-(naphthalen-1-ylmethyl)-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]propanamide (PubChem CID 142708736) has the molecular formula C30H33N5O5 and a molecular weight of 543.62 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[2-[4-(naphthalen-1-ylmethyl)-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]propanamide.

Molecular Properties

• Compound Name: (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[2-[4-(naphthalen-1-ylmethyl)-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]propanamide
• PubChem CID: 142708736
• Molecular Formula: C30H33N5O5
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.25
• IUPAC Name: (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[2-[4-(naphthalen-1-ylmethyl)-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N1C=CN(Cc2cccc3ccccc23)C(=O)C1
• InChI: InChI=1S/C30H33N5O5/c1-20(31-2)29(39)33-26(16-21-10-12-24(36)13-11-21)30(40)32-17-27(37)35-15-14-34(28(38)19-35)18-23-8-5-7-22-6-3-4-9-25(22)23/h3-15,20,26,31,36H,16-19H2,1-2H3,(H,32,40)(H,33,39)/t20-,26-/m0/s1
• InChIKey: LCLFVSOJWWLQLS-FNZWTVRRSA-N
• XLogP: 1.64
• TPSA: 131.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[2-[4-(naphthalen-1-ylmethyl)-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]propanamide?

The IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[2-[4-(naphthalen-1-ylmethyl)-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]propanamide (CID 142708736) is (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[2-[4-(naphthalen-1-ylmethyl)-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]propanamide.

What is the SMILES notation for (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[2-[4-(naphthalen-1-ylmethyl)-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]propanamide?

The canonical SMILES for (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[2-[4-(naphthalen-1-ylmethyl)-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]propanamide is CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N1C=CN(Cc2cccc3ccccc23)C(=O)C1.

What is the InChIKey of (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[2-[4-(naphthalen-1-ylmethyl)-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]propanamide?

The InChIKey is LCLFVSOJWWLQLS-FNZWTVRRSA-N. The full InChI is InChI=1S/C30H33N5O5/c1-20(31-2)29(39)33-26(16-21-10-12-24(36)13-11-21)30(40)32-17-27(37)35-15-14-34(28(38)19-35)18-23-8-5-7-22-6-3-4-9-25(22)23/h3-15,20,26,31,36H,16-19H2,1-2H3,(H,32,40)(H,33,39)/t20-,26-/m0/s1.

What are the key properties of (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[2-[4-(naphthalen-1-ylmethyl)-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]propanamide?

(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[2-[4-(naphthalen-1-ylmethyl)-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]propanamide has a molecular weight of 543.62 g/mol, XLogP of 1.64, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[2-[4-(naphthalen-1-ylmethyl)-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]propanamide is sourced from PubChem (CID 142708736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).