N-[1-[2-(4-ethylheptan-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(2-methylpyrazole-3-carbonyl)amino]-5-oxohexanediamide

C28H41N7O6 — CID 166455824

About N-[1-[2-(4-ethylheptan-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(2-methylpyrazole-3-carbonyl)amino]-5-oxohexanediamide

N-[1-[2-(4-ethylheptan-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(2-methylpyrazole-3-carbonyl)amino]-5-oxohexanediamide (PubChem CID 166455824) has the molecular formula C28H41N7O6 and a molecular weight of 571.68 g/mol. Its IUPAC name is N-[1-[2-(4-ethylheptan-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(2-methylpyrazole-3-carbonyl)amino]-5-oxohexanediamide.

Molecular Properties

• Compound Name: N-[1-[2-(4-ethylheptan-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(2-methylpyrazole-3-carbonyl)amino]-5-oxohexanediamide
• PubChem CID: 166455824
• Molecular Formula: C28H41N7O6
• Molecular Weight: 571.68 g/mol
• Exact Mass: 571.31
• IUPAC Name: N-[1-[2-(4-ethylheptan-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(2-methylpyrazole-3-carbonyl)amino]-5-oxohexanediamide
• SMILES: CCCC(CC)CC(C)NC(=O)Cn1cccc(NC(=O)C(CCC(=O)C(=O)NC)NC(=O)c2ccnn2C)c1=O
• InChI: InChI=1S/C28H41N7O6/c1-6-9-19(7-2)16-18(3)31-24(37)17-35-15-8-10-21(28(35)41)33-25(38)20(11-12-23(36)27(40)29-4)32-26(39)22-13-14-30-34(22)5/h8,10,13-15,18-20H,6-7,9,11-12,16-17H2,1-5H3,(H,29,40)(H,31,37)(H,32,39)(H,33,38)
• InChIKey: LTVXWTIQWUZEGZ-UHFFFAOYSA-N
• XLogP: 1.14
• TPSA: 173.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.68
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-ethylheptan-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(2-methylpyrazole-3-carbonyl)amino]-5-oxohexanediamide?

The IUPAC name of N-[1-[2-(4-ethylheptan-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(2-methylpyrazole-3-carbonyl)amino]-5-oxohexanediamide (CID 166455824) is N-[1-[2-(4-ethylheptan-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(2-methylpyrazole-3-carbonyl)amino]-5-oxohexanediamide.

What is the SMILES notation for N-[1-[2-(4-ethylheptan-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(2-methylpyrazole-3-carbonyl)amino]-5-oxohexanediamide?

The canonical SMILES for N-[1-[2-(4-ethylheptan-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(2-methylpyrazole-3-carbonyl)amino]-5-oxohexanediamide is CCCC(CC)CC(C)NC(=O)Cn1cccc(NC(=O)C(CCC(=O)C(=O)NC)NC(=O)c2ccnn2C)c1=O.

What is the InChIKey of N-[1-[2-(4-ethylheptan-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(2-methylpyrazole-3-carbonyl)amino]-5-oxohexanediamide?

The InChIKey is LTVXWTIQWUZEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N7O6/c1-6-9-19(7-2)16-18(3)31-24(37)17-35-15-8-10-21(28(35)41)33-25(38)20(11-12-23(36)27(40)29-4)32-26(39)22-13-14-30-34(22)5/h8,10,13-15,18-20H,6-7,9,11-12,16-17H2,1-5H3,(H,29,40)(H,31,37)(H,32,39)(H,33,38).

What are the key properties of N-[1-[2-(4-ethylheptan-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(2-methylpyrazole-3-carbonyl)amino]-5-oxohexanediamide?

N-[1-[2-(4-ethylheptan-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(2-methylpyrazole-3-carbonyl)amino]-5-oxohexanediamide has a molecular weight of 571.68 g/mol, XLogP of 1.14, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-(4-ethylheptan-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(2-methylpyrazole-3-carbonyl)amino]-5-oxohexanediamide is sourced from PubChem (CID 166455824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).