N-[(2S)-1-[[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyrazine-2-carboxamide

C21H31N5O4 — CID 142118530

About N-[(2S)-1-[[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyrazine-2-carboxamide

N-[(2S)-1-[[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyrazine-2-carboxamide (PubChem CID 142118530) has the molecular formula C21H31N5O4 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[(2S)-1-[[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyrazine-2-carboxamide
• PubChem CID: 142118530
• Molecular Formula: C21H31N5O4
• Molecular Weight: 417.51 g/mol
• Exact Mass: 417.24
• IUPAC Name: N-[(2S)-1-[[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyrazine-2-carboxamide
• SMILES: CCC(C)C(NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(=O)N1CCCC1C=O
• InChI: InChI=1S/C21H31N5O4/c1-5-14(4)18(21(30)26-10-6-7-15(26)12-27)25-20(29)17(13(2)3)24-19(28)16-11-22-8-9-23-16/h8-9,11-15,17-18H,5-7,10H2,1-4H3,(H,24,28)(H,25,29)/t14?,15?,17-,18?/m0/s1
• InChIKey: JPOHXQNJESHJAG-OQJBAJDCSA-N
• XLogP: 0.95
• TPSA: 121.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.51
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyrazine-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyrazine-2-carboxamide (CID 142118530) is N-[(2S)-1-[[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyrazine-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyrazine-2-carboxamide is CCC(C)C(NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(=O)N1CCCC1C=O.

What is the InChIKey of N-[(2S)-1-[[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyrazine-2-carboxamide?

The InChIKey is JPOHXQNJESHJAG-OQJBAJDCSA-N. The full InChI is InChI=1S/C21H31N5O4/c1-5-14(4)18(21(30)26-10-6-7-15(26)12-27)25-20(29)17(13(2)3)24-19(28)16-11-22-8-9-23-16/h8-9,11-15,17-18H,5-7,10H2,1-4H3,(H,24,28)(H,25,29)/t14?,15?,17-,18?/m0/s1.

What are the key properties of N-[(2S)-1-[[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyrazine-2-carboxamide?

N-[(2S)-1-[[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyrazine-2-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 0.95, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 142118530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).