1-[(2R,4S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-1-(pyrazine-2-carbonyl)piperidin-4-yl]triazole-4,5-dicarboxamide

C21H28N10O5 — CID 163079818

About 1-[(2R,4S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-1-(pyrazine-2-carbonyl)piperidin-4-yl]triazole-4,5-dicarboxamide

1-[(2R,4S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-1-(pyrazine-2-carbonyl)piperidin-4-yl]triazole-4,5-dicarboxamide (PubChem CID 163079818) has the molecular formula C21H28N10O5 and a molecular weight of 500.52 g/mol. Its IUPAC name is 1-[(2R,4S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-1-(pyrazine-2-carbonyl)piperidin-4-yl]triazole-4,5-dicarboxamide.

Molecular Properties

• Compound Name: 1-[(2R,4S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-1-(pyrazine-2-carbonyl)piperidin-4-yl]triazole-4,5-dicarboxamide
• PubChem CID: 163079818
• Molecular Formula: C21H28N10O5
• Molecular Weight: 500.52 g/mol
• Exact Mass: 500.22
• IUPAC Name: 1-[(2R,4S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-1-(pyrazine-2-carbonyl)piperidin-4-yl]triazole-4,5-dicarboxamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H]1C[C@@H](n2nnc(C(N)=O)c2C(N)=O)CCN1C(=O)c1cnccn1)C(N)=O
• InChI: InChI=1S/C21H28N10O5/c1-10(2)7-12(17(22)32)27-20(35)14-8-11(31-16(19(24)34)15(18(23)33)28-29-31)3-6-30(14)21(36)13-9-25-4-5-26-13/h4-5,9-12,14H,3,6-8H2,1-2H3,(H2,22,32)(H2,23,33)(H2,24,34)(H,27,35)/t11-,12-,14+/m0/s1
• InChIKey: OXQAYWGJDNBVQF-SGMGOOAPSA-N
• XLogP: -1.87
• TPSA: 235.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.52
LogP ≤ 5	-1.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-1-(pyrazine-2-carbonyl)piperidin-4-yl]triazole-4,5-dicarboxamide?

The IUPAC name of 1-[(2R,4S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-1-(pyrazine-2-carbonyl)piperidin-4-yl]triazole-4,5-dicarboxamide (CID 163079818) is 1-[(2R,4S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-1-(pyrazine-2-carbonyl)piperidin-4-yl]triazole-4,5-dicarboxamide.

What is the SMILES notation for 1-[(2R,4S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-1-(pyrazine-2-carbonyl)piperidin-4-yl]triazole-4,5-dicarboxamide?

The canonical SMILES for 1-[(2R,4S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-1-(pyrazine-2-carbonyl)piperidin-4-yl]triazole-4,5-dicarboxamide is CC(C)C[C@H](NC(=O)[C@H]1C[C@@H](n2nnc(C(N)=O)c2C(N)=O)CCN1C(=O)c1cnccn1)C(N)=O.

What is the InChIKey of 1-[(2R,4S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-1-(pyrazine-2-carbonyl)piperidin-4-yl]triazole-4,5-dicarboxamide?

The InChIKey is OXQAYWGJDNBVQF-SGMGOOAPSA-N. The full InChI is InChI=1S/C21H28N10O5/c1-10(2)7-12(17(22)32)27-20(35)14-8-11(31-16(19(24)34)15(18(23)33)28-29-31)3-6-30(14)21(36)13-9-25-4-5-26-13/h4-5,9-12,14H,3,6-8H2,1-2H3,(H2,22,32)(H2,23,33)(H2,24,34)(H,27,35)/t11-,12-,14+/m0/s1.

What are the key properties of 1-[(2R,4S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-1-(pyrazine-2-carbonyl)piperidin-4-yl]triazole-4,5-dicarboxamide?

1-[(2R,4S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-1-(pyrazine-2-carbonyl)piperidin-4-yl]triazole-4,5-dicarboxamide has a molecular weight of 500.52 g/mol, XLogP of -1.87, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-1-(pyrazine-2-carbonyl)piperidin-4-yl]triazole-4,5-dicarboxamide is sourced from PubChem (CID 163079818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).