(2S)-N-[2-[(2S)-2,4-dibenzyl-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-phenylpropanamide

C33H37N5O4 — CID 142708842

About (2S)-N-[2-[(2S)-2,4-dibenzyl-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-phenylpropanamide

(2S)-N-[2-[(2S)-2,4-dibenzyl-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-phenylpropanamide (PubChem CID 142708842) has the molecular formula C33H37N5O4 and a molecular weight of 567.69 g/mol. Its IUPAC name is (2S)-N-[2-[(2S)-2,4-dibenzyl-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-[2-[(2S)-2,4-dibenzyl-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-phenylpropanamide
• PubChem CID: 142708842
• Molecular Formula: C33H37N5O4
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.28
• IUPAC Name: (2S)-N-[2-[(2S)-2,4-dibenzyl-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-phenylpropanamide
• SMILES: CN[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N1C=CN(Cc2ccccc2)C(=O)[C@@H]1Cc1ccccc1
• InChI: InChI=1S/C33H37N5O4/c1-24(34-2)31(40)36-28(20-25-12-6-3-7-13-25)32(41)35-22-30(39)38-19-18-37(23-27-16-10-5-11-17-27)33(42)29(38)21-26-14-8-4-9-15-26/h3-19,24,28-29,34H,20-23H2,1-2H3,(H,35,41)(H,36,40)/t24-,28-,29-/m0/s1
• InChIKey: HOVCVIYLCBMUAS-GHPJVDHGSA-N
• XLogP: 2.39
• TPSA: 110.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(2S)-2,4-dibenzyl-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-phenylpropanamide?

The IUPAC name of (2S)-N-[2-[(2S)-2,4-dibenzyl-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-phenylpropanamide (CID 142708842) is (2S)-N-[2-[(2S)-2,4-dibenzyl-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2S)-N-[2-[(2S)-2,4-dibenzyl-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2S)-N-[2-[(2S)-2,4-dibenzyl-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-phenylpropanamide is CN[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N1C=CN(Cc2ccccc2)C(=O)[C@@H]1Cc1ccccc1.

What is the InChIKey of (2S)-N-[2-[(2S)-2,4-dibenzyl-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-phenylpropanamide?

The InChIKey is HOVCVIYLCBMUAS-GHPJVDHGSA-N. The full InChI is InChI=1S/C33H37N5O4/c1-24(34-2)31(40)36-28(20-25-12-6-3-7-13-25)32(41)35-22-30(39)38-19-18-37(23-27-16-10-5-11-17-27)33(42)29(38)21-26-14-8-4-9-15-26/h3-19,24,28-29,34H,20-23H2,1-2H3,(H,35,41)(H,36,40)/t24-,28-,29-/m0/s1.

What are the key properties of (2S)-N-[2-[(2S)-2,4-dibenzyl-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-phenylpropanamide?

(2S)-N-[2-[(2S)-2,4-dibenzyl-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-phenylpropanamide has a molecular weight of 567.69 g/mol, XLogP of 2.39, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-[(2S)-2,4-dibenzyl-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 142708842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).