N-(1-amino-5-methyl-1,2-dioxooctan-3-yl)-1-[2-[[2-(diethylamino)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide

C28H50N6O6 — CID 143315155

About N-(1-amino-5-methyl-1,2-dioxooctan-3-yl)-1-[2-[[2-(diethylamino)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide

N-(1-amino-5-methyl-1,2-dioxooctan-3-yl)-1-[2-[[2-(diethylamino)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide (PubChem CID 143315155) has the molecular formula C28H50N6O6 and a molecular weight of 566.74 g/mol. Its IUPAC name is N-(1-amino-5-methyl-1,2-dioxooctan-3-yl)-1-[2-[[2-(diethylamino)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-(1-amino-5-methyl-1,2-dioxooctan-3-yl)-1-[2-[[2-(diethylamino)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide
• PubChem CID: 143315155
• Molecular Formula: C28H50N6O6
• Molecular Weight: 566.74 g/mol
• Exact Mass: 566.38
• IUPAC Name: N-(1-amino-5-methyl-1,2-dioxooctan-3-yl)-1-[2-[[2-(diethylamino)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide
• SMILES: CCCC(C)CC(NC(=O)C1CC(C)CN1C(=O)C(NC(=O)NCC(=O)N(CC)CC)C(C)(C)C)C(=O)C(N)=O
• InChI: InChI=1S/C28H50N6O6/c1-9-12-17(4)13-19(22(36)24(29)37)31-25(38)20-14-18(5)16-34(20)26(39)23(28(6,7)8)32-27(40)30-15-21(35)33(10-2)11-3/h17-20,23H,9-16H2,1-8H3,(H2,29,37)(H,31,38)(H2,30,32,40)
• InChIKey: RMSMLDLOBBHTSY-UHFFFAOYSA-N
• XLogP: 1.17
• TPSA: 171.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.74
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-5-methyl-1,2-dioxooctan-3-yl)-1-[2-[[2-(diethylamino)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide?

The IUPAC name of N-(1-amino-5-methyl-1,2-dioxooctan-3-yl)-1-[2-[[2-(diethylamino)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide (CID 143315155) is N-(1-amino-5-methyl-1,2-dioxooctan-3-yl)-1-[2-[[2-(diethylamino)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for N-(1-amino-5-methyl-1,2-dioxooctan-3-yl)-1-[2-[[2-(diethylamino)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide?

The canonical SMILES for N-(1-amino-5-methyl-1,2-dioxooctan-3-yl)-1-[2-[[2-(diethylamino)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide is CCCC(C)CC(NC(=O)C1CC(C)CN1C(=O)C(NC(=O)NCC(=O)N(CC)CC)C(C)(C)C)C(=O)C(N)=O.

What is the InChIKey of N-(1-amino-5-methyl-1,2-dioxooctan-3-yl)-1-[2-[[2-(diethylamino)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide?

The InChIKey is RMSMLDLOBBHTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50N6O6/c1-9-12-17(4)13-19(22(36)24(29)37)31-25(38)20-14-18(5)16-34(20)26(39)23(28(6,7)8)32-27(40)30-15-21(35)33(10-2)11-3/h17-20,23H,9-16H2,1-8H3,(H2,29,37)(H,31,38)(H2,30,32,40).

What are the key properties of N-(1-amino-5-methyl-1,2-dioxooctan-3-yl)-1-[2-[[2-(diethylamino)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide?

N-(1-amino-5-methyl-1,2-dioxooctan-3-yl)-1-[2-[[2-(diethylamino)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide has a molecular weight of 566.74 g/mol, XLogP of 1.17, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-amino-5-methyl-1,2-dioxooctan-3-yl)-1-[2-[[2-(diethylamino)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143315155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).