N-[1-[2-(butan-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide

C28H33N5O7 — CID 167286281

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

N-[1-[2-(butan-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide (PubChem CID 167286281) has the molecular formula C28H33N5O7 and a molecular weight of 551.60 g/mol. Its IUPAC name is N-[1-[2-(butan-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide.

Molecular Properties

• Compound Name: N-[1-[2-(butan-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide
• PubChem CID: 167286281
• Molecular Formula: C28H33N5O7
• Molecular Weight: 551.60 g/mol
• Exact Mass: 551.24
• IUPAC Name: N-[1-[2-(butan-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide
• SMILES: CCC(C)NC(=O)Cn1cccc(NC(=O)C(CCC(=O)C(=O)NC)NC(=O)c2oc3ccccc3c2C)c1=O
• InChI: InChI=1S/C28H33N5O7/c1-5-16(2)30-23(35)15-33-14-8-10-20(28(33)39)32-25(36)19(12-13-21(34)26(37)29-4)31-27(38)24-17(3)18-9-6-7-11-22(18)40-24/h6-11,14,16,19H,5,12-13,15H2,1-4H3,(H,29,37)(H,30,35)(H,31,38)(H,32,36)
• InChIKey: XMEKBMGQIOYDHE-UHFFFAOYSA-N
• XLogP: 1.65
• TPSA: 168.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.60
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[1-[2-(butan-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide (CID 167286281) is N-[1-[2-(butan-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide.

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

The canonical SMILES for N-[1-[2-(butan-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide is CCC(C)NC(=O)Cn1cccc(NC(=O)C(CCC(=O)C(=O)NC)NC(=O)c2oc3ccccc3c2C)c1=O.

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

The InChIKey is XMEKBMGQIOYDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O7/c1-5-16(2)30-23(35)15-33-14-8-10-20(28(33)39)32-25(36)19(12-13-21(34)26(37)29-4)31-27(38)24-17(3)18-9-6-7-11-22(18)40-24/h6-11,14,16,19H,5,12-13,15H2,1-4H3,(H,29,37)(H,30,35)(H,31,38)(H,32,36).

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

N-[1-[2-(butan-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide has a molecular weight of 551.60 g/mol, XLogP of 1.65, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-(butan-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide is sourced from PubChem (CID 167286281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).