(4Z)-4-ethenyl-2-(methylamino)hepta-4,6-dienoic acid;N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;3-methyl-2-[methyl(propan-2-yl)amino]butanamide

C43H79N5O8 — CID 142291749

About (4Z)-4-ethenyl-2-(methylamino)hepta-4,6-dienoic acid;N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;3-methyl-2-[methyl(propan-2-yl)amino]butanamide

(4Z)-4-ethenyl-2-(methylamino)hepta-4,6-dienoic acid;N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;3-methyl-2-[methyl(propan-2-yl)amino]butanamide (PubChem CID 142291749) has the molecular formula C43H79N5O8 and a molecular weight of 794.13 g/mol. Its IUPAC name is (4Z)-4-ethenyl-2-(methylamino)hepta-4,6-dienoic acid;N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;3-methyl-2-[methyl(propan-2-yl)amino]butanamide.

Molecular Properties

• Compound Name: (4Z)-4-ethenyl-2-(methylamino)hepta-4,6-dienoic acid;N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;3-methyl-2-[methyl(propan-2-yl)amino]butanamide
• PubChem CID: 142291749
• Molecular Formula: C43H79N5O8
• Molecular Weight: 794.13 g/mol
• Exact Mass: 793.59
• IUPAC Name: (4Z)-4-ethenyl-2-(methylamino)hepta-4,6-dienoic acid;N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;3-methyl-2-[methyl(propan-2-yl)amino]butanamide
• SMILES: C=C/C=C(\C=C)CC(NC)C(=O)O.CC(C)C(C(N)=O)N(C)C(C)C.CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C=O)OC)N(C)C(=O)CC(C)C
• InChI: InChI=1S/C24H44N2O5.C10H15NO2.C9H20N2O/c1-9-17(4)23(25(6)21(28)13-16(2)3)20(30-7)14-22(29)26-12-10-11-19(26)24(31-8)18(5)15-27;1-4-6-8(5-2)7-9(11-3)10(12)13;1-6(2)8(9(10)12)11(5)7(3)4/h15-20,23-24H,9-14H2,1-8H3;4-6,9,11H,1-2,7H2,3H3,(H,12,13);6-8H,1-5H3,(H2,10,12)/b;8-6+
• InChIKey: VNBOPPFMLZLIOH-MMVXAHOZSA-N
• XLogP: 5.34
• TPSA: 171.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.13
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-ethenyl-2-(methylamino)hepta-4,6-dienoic acid;N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;3-methyl-2-[methyl(propan-2-yl)amino]butanamide?

The IUPAC name of (4Z)-4-ethenyl-2-(methylamino)hepta-4,6-dienoic acid;N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;3-methyl-2-[methyl(propan-2-yl)amino]butanamide (CID 142291749) is (4Z)-4-ethenyl-2-(methylamino)hepta-4,6-dienoic acid;N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;3-methyl-2-[methyl(propan-2-yl)amino]butanamide.

What is the SMILES notation for (4Z)-4-ethenyl-2-(methylamino)hepta-4,6-dienoic acid;N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;3-methyl-2-[methyl(propan-2-yl)amino]butanamide?

The canonical SMILES for (4Z)-4-ethenyl-2-(methylamino)hepta-4,6-dienoic acid;N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;3-methyl-2-[methyl(propan-2-yl)amino]butanamide is C=C/C=C(\C=C)CC(NC)C(=O)O.CC(C)C(C(N)=O)N(C)C(C)C.CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C=O)OC)N(C)C(=O)CC(C)C.

What is the InChIKey of (4Z)-4-ethenyl-2-(methylamino)hepta-4,6-dienoic acid;N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;3-methyl-2-[methyl(propan-2-yl)amino]butanamide?

The InChIKey is VNBOPPFMLZLIOH-MMVXAHOZSA-N. The full InChI is InChI=1S/C24H44N2O5.C10H15NO2.C9H20N2O/c1-9-17(4)23(25(6)21(28)13-16(2)3)20(30-7)14-22(29)26-12-10-11-19(26)24(31-8)18(5)15-27;1-4-6-8(5-2)7-9(11-3)10(12)13;1-6(2)8(9(10)12)11(5)7(3)4/h15-20,23-24H,9-14H2,1-8H3;4-6,9,11H,1-2,7H2,3H3,(H,12,13);6-8H,1-5H3,(H2,10,12)/b;8-6+;.

What are the key properties of (4Z)-4-ethenyl-2-(methylamino)hepta-4,6-dienoic acid;N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;3-methyl-2-[methyl(propan-2-yl)amino]butanamide?

(4Z)-4-ethenyl-2-(methylamino)hepta-4,6-dienoic acid;N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;3-methyl-2-[methyl(propan-2-yl)amino]butanamide has a molecular weight of 794.13 g/mol, XLogP of 5.34, 23 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-ethenyl-2-(methylamino)hepta-4,6-dienoic acid;N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;3-methyl-2-[methyl(propan-2-yl)amino]butanamide is sourced from PubChem (CID 142291749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).