butane;1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(1,2-dioxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;N-methylprop-2-en-1-amine

C28H49N5O5 — CID 143357328

About butane;1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(1,2-dioxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;N-methylprop-2-en-1-amine

butane;1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(1,2-dioxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;N-methylprop-2-en-1-amine (PubChem CID 143357328) has the molecular formula C28H49N5O5 and a molecular weight of 535.73 g/mol. Its IUPAC name is butane;1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(1,2-dioxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;N-methylprop-2-en-1-amine.

Molecular Properties

• Compound Name: butane;1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(1,2-dioxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;N-methylprop-2-en-1-amine
• PubChem CID: 143357328
• Molecular Formula: C28H49N5O5
• Molecular Weight: 535.73 g/mol
• Exact Mass: 535.37
• IUPAC Name: butane;1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(1,2-dioxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;N-methylprop-2-en-1-amine
• SMILES: C#CCCC(NC(=O)C1CCCN1C(=O)C(NC(=O)NC)C(C)(C)C)C(=O)C=O.C=CCNC.CCCC
• InChI: InChI=1S/C20H30N4O5.C4H9N.C4H10/c1-6-7-9-13(15(26)12-25)22-17(27)14-10-8-11-24(14)18(28)16(20(2,3)4)23-19(29)21-5;1-3-4-5-2;1-3-4-2/h1,12-14,16H,7-11H2,2-5H3,(H,22,27)(H2,21,23,29);3,5H,1,4H2,2H3;3-4H2,1-2H3
• InChIKey: OJLXHNFTTKLHCG-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 136.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.73
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butane;1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(1,2-dioxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;N-methylprop-2-en-1-amine?

The IUPAC name of butane;1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(1,2-dioxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;N-methylprop-2-en-1-amine (CID 143357328) is butane;1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(1,2-dioxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;N-methylprop-2-en-1-amine.

What is the SMILES notation for butane;1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(1,2-dioxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;N-methylprop-2-en-1-amine?

The canonical SMILES for butane;1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(1,2-dioxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;N-methylprop-2-en-1-amine is C#CCCC(NC(=O)C1CCCN1C(=O)C(NC(=O)NC)C(C)(C)C)C(=O)C=O.C=CCNC.CCCC.

What is the InChIKey of butane;1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(1,2-dioxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;N-methylprop-2-en-1-amine?

The InChIKey is OJLXHNFTTKLHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O5.C4H9N.C4H10/c1-6-7-9-13(15(26)12-25)22-17(27)14-10-8-11-24(14)18(28)16(20(2,3)4)23-19(29)21-5;1-3-4-5-2;1-3-4-2/h1,12-14,16H,7-11H2,2-5H3,(H,22,27)(H2,21,23,29);3,5H,1,4H2,2H3;3-4H2,1-2H3.

What are the key properties of butane;1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(1,2-dioxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;N-methylprop-2-en-1-amine?

butane;1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(1,2-dioxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;N-methylprop-2-en-1-amine has a molecular weight of 535.73 g/mol, XLogP of 2.19, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for butane;1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(1,2-dioxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;N-methylprop-2-en-1-amine is sourced from PubChem (CID 143357328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).