1-[3,3-dimethyl-2-(methylamino)butanoyl]-N-[(E)-2-methyl-5-(prop-2-enylcarbamoyl)oct-5-en-4-yl]pyrrolidine-2-carboxamide;ethane;methanol

C32H66N4O4 — CID 143362914

About 1-[3,3-dimethyl-2-(methylamino)butanoyl]-N-[(E)-2-methyl-5-(prop-2-enylcarbamoyl)oct-5-en-4-yl]pyrrolidine-2-carboxamide;ethane;methanol

1-[3,3-dimethyl-2-(methylamino)butanoyl]-N-[(E)-2-methyl-5-(prop-2-enylcarbamoyl)oct-5-en-4-yl]pyrrolidine-2-carboxamide;ethane;methanol (PubChem CID 143362914) has the molecular formula C32H66N4O4 and a molecular weight of 570.90 g/mol. Its IUPAC name is 1-[3,3-dimethyl-2-(methylamino)butanoyl]-N-[(E)-2-methyl-5-(prop-2-enylcarbamoyl)oct-5-en-4-yl]pyrrolidine-2-carboxamide;ethane;methanol.

Molecular Properties

• Compound Name: 1-[3,3-dimethyl-2-(methylamino)butanoyl]-N-[(E)-2-methyl-5-(prop-2-enylcarbamoyl)oct-5-en-4-yl]pyrrolidine-2-carboxamide;ethane;methanol
• PubChem CID: 143362914
• Molecular Formula: C32H66N4O4
• Molecular Weight: 570.90 g/mol
• Exact Mass: 570.51
• IUPAC Name: 1-[3,3-dimethyl-2-(methylamino)butanoyl]-N-[(E)-2-methyl-5-(prop-2-enylcarbamoyl)oct-5-en-4-yl]pyrrolidine-2-carboxamide;ethane;methanol
• SMILES: C=CCNC(=O)/C(=C/CC)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(NC)C(C)(C)C.CC.CC.CC.CO
• InChI: InChI=1S/C25H44N4O3.3C2H6.CH4O/c1-9-12-18(22(30)27-14-10-2)19(16-17(3)4)28-23(31)20-13-11-15-29(20)24(32)21(26-8)25(5,6)7;4*1-2/h10,12,17,19-21,26H,2,9,11,13-16H2,1,3-8H3,(H,27,30)(H,28,31);3*1-2H3;2H,1H3/b18-12+
• InChIKey: GNCVHEDKMLECES-SFCSVCHPSA-N
• XLogP: 5.47
• TPSA: 110.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.90
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethyl-2-(methylamino)butanoyl]-N-[(E)-2-methyl-5-(prop-2-enylcarbamoyl)oct-5-en-4-yl]pyrrolidine-2-carboxamide;ethane;methanol?

The IUPAC name of 1-[3,3-dimethyl-2-(methylamino)butanoyl]-N-[(E)-2-methyl-5-(prop-2-enylcarbamoyl)oct-5-en-4-yl]pyrrolidine-2-carboxamide;ethane;methanol (CID 143362914) is 1-[3,3-dimethyl-2-(methylamino)butanoyl]-N-[(E)-2-methyl-5-(prop-2-enylcarbamoyl)oct-5-en-4-yl]pyrrolidine-2-carboxamide;ethane;methanol.

What is the SMILES notation for 1-[3,3-dimethyl-2-(methylamino)butanoyl]-N-[(E)-2-methyl-5-(prop-2-enylcarbamoyl)oct-5-en-4-yl]pyrrolidine-2-carboxamide;ethane;methanol?

The canonical SMILES for 1-[3,3-dimethyl-2-(methylamino)butanoyl]-N-[(E)-2-methyl-5-(prop-2-enylcarbamoyl)oct-5-en-4-yl]pyrrolidine-2-carboxamide;ethane;methanol is C=CCNC(=O)/C(=C/CC)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(NC)C(C)(C)C.CC.CC.CC.CO.

What is the InChIKey of 1-[3,3-dimethyl-2-(methylamino)butanoyl]-N-[(E)-2-methyl-5-(prop-2-enylcarbamoyl)oct-5-en-4-yl]pyrrolidine-2-carboxamide;ethane;methanol?

The InChIKey is GNCVHEDKMLECES-SFCSVCHPSA-N. The full InChI is InChI=1S/C25H44N4O3.3C2H6.CH4O/c1-9-12-18(22(30)27-14-10-2)19(16-17(3)4)28-23(31)20-13-11-15-29(20)24(32)21(26-8)25(5,6)7;4*1-2/h10,12,17,19-21,26H,2,9,11,13-16H2,1,3-8H3,(H,27,30)(H,28,31);3*1-2H3;2H,1H3/b18-12+;;;;.

What are the key properties of 1-[3,3-dimethyl-2-(methylamino)butanoyl]-N-[(E)-2-methyl-5-(prop-2-enylcarbamoyl)oct-5-en-4-yl]pyrrolidine-2-carboxamide;ethane;methanol?

1-[3,3-dimethyl-2-(methylamino)butanoyl]-N-[(E)-2-methyl-5-(prop-2-enylcarbamoyl)oct-5-en-4-yl]pyrrolidine-2-carboxamide;ethane;methanol has a molecular weight of 570.90 g/mol, XLogP of 5.47, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,3-dimethyl-2-(methylamino)butanoyl]-N-[(E)-2-methyl-5-(prop-2-enylcarbamoyl)oct-5-en-4-yl]pyrrolidine-2-carboxamide;ethane;methanol is sourced from PubChem (CID 143362914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).