(2S)-N-[(1S)-1-cyclohexyl-2-[4-(3,3-diphenylpropyl)-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

C31H40N4O3 — CID 53329492

About (2S)-N-[(1S)-1-cyclohexyl-2-[4-(3,3-diphenylpropyl)-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-1-cyclohexyl-2-[4-(3,3-diphenylpropyl)-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 53329492) has the molecular formula C31H40N4O3 and a molecular weight of 516.69 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyclohexyl-2-[4-(3,3-diphenylpropyl)-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-cyclohexyl-2-[4-(3,3-diphenylpropyl)-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
• PubChem CID: 53329492
• Molecular Formula: C31H40N4O3
• Molecular Weight: 516.69 g/mol
• Exact Mass: 516.31
• IUPAC Name: (2S)-N-[(1S)-1-cyclohexyl-2-[4-(3,3-diphenylpropyl)-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C=CN(CCC(c2ccccc2)c2ccccc2)C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C31H40N4O3/c1-23(32-2)30(37)33-29(26-16-10-5-11-17-26)31(38)35-21-20-34(28(36)22-35)19-18-27(24-12-6-3-7-13-24)25-14-8-4-9-15-25/h3-4,6-9,12-15,20-21,23,26-27,29,32H,5,10-11,16-19,22H2,1-2H3,(H,33,37)/t23-,29-/m0/s1
• InChIKey: NEZAZYNZQJJFRM-IADCTJSHSA-N
• XLogP: 4.02
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.69
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[4-(3,3-diphenylpropyl)-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[4-(3,3-diphenylpropyl)-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (CID 53329492) is (2S)-N-[(1S)-1-cyclohexyl-2-[4-(3,3-diphenylpropyl)-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

What is the SMILES notation for (2S)-N-[(1S)-1-cyclohexyl-2-[4-(3,3-diphenylpropyl)-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The canonical SMILES for (2S)-N-[(1S)-1-cyclohexyl-2-[4-(3,3-diphenylpropyl)-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C=CN(CCC(c2ccccc2)c2ccccc2)C(=O)C1)C1CCCCC1.

What is the InChIKey of (2S)-N-[(1S)-1-cyclohexyl-2-[4-(3,3-diphenylpropyl)-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The InChIKey is NEZAZYNZQJJFRM-IADCTJSHSA-N. The full InChI is InChI=1S/C31H40N4O3/c1-23(32-2)30(37)33-29(26-16-10-5-11-17-26)31(38)35-21-20-34(28(36)22-35)19-18-27(24-12-6-3-7-13-24)25-14-8-4-9-15-25/h3-4,6-9,12-15,20-21,23,26-27,29,32H,5,10-11,16-19,22H2,1-2H3,(H,33,37)/t23-,29-/m0/s1.

What are the key properties of (2S)-N-[(1S)-1-cyclohexyl-2-[4-(3,3-diphenylpropyl)-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

(2S)-N-[(1S)-1-cyclohexyl-2-[4-(3,3-diphenylpropyl)-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 516.69 g/mol, XLogP of 4.02, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-cyclohexyl-2-[4-(3,3-diphenylpropyl)-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 53329492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).