butane;1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;N-prop-2-enylformamide

C28H49N5O5 — CID 143354931

About butane;1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;N-prop-2-enylformamide

butane;1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;N-prop-2-enylformamide (PubChem CID 143354931) 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-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;N-prop-2-enylformamide.

Molecular Properties

• Compound Name: butane;1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;N-prop-2-enylformamide
• PubChem CID: 143354931
• Molecular Formula: C28H49N5O5
• Molecular Weight: 535.73 g/mol
• Exact Mass: 535.37
• IUPAC Name: butane;1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;N-prop-2-enylformamide
• SMILES: C#CCCC(NC(=O)C1CCCN1C(=O)C(NC(=O)NC)C(C)(C)C)C(C)=O.C=CCNC=O.CCCC
• InChI: InChI=1S/C20H32N4O4.C4H7NO.C4H10/c1-7-8-10-14(13(2)25)22-17(26)15-11-9-12-24(15)18(27)16(20(3,4)5)23-19(28)21-6;1-2-3-5-4-6;1-3-4-2/h1,14-16H,8-12H2,2-6H3,(H,22,26)(H2,21,23,28);2,4H,1,3H2,(H,5,6);3-4H2,1-2H3
• InChIKey: JQYFYRAIVBVIOF-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 136.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.73
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;N-prop-2-enylformamide?

The IUPAC name of butane;1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;N-prop-2-enylformamide (CID 143354931) is butane;1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;N-prop-2-enylformamide.

What is the SMILES notation for butane;1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;N-prop-2-enylformamide?

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

What is the InChIKey of butane;1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;N-prop-2-enylformamide?

The InChIKey is JQYFYRAIVBVIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O4.C4H7NO.C4H10/c1-7-8-10-14(13(2)25)22-17(26)15-11-9-12-24(15)18(27)16(20(3,4)5)23-19(28)21-6;1-2-3-5-4-6;1-3-4-2/h1,14-16H,8-12H2,2-6H3,(H,22,26)(H2,21,23,28);2,4H,1,3H2,(H,5,6);3-4H2,1-2H3.

What are the key properties of butane;1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;N-prop-2-enylformamide?

butane;1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;N-prop-2-enylformamide has a molecular weight of 535.73 g/mol, XLogP of 2.53, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for butane;1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;N-prop-2-enylformamide is sourced from PubChem (CID 143354931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).