(4E,6Z)-2-(dimethylamino)-N-[3,3-dimethyl-1-[methyl-[(E)-3-methyl-4-oxo-4-(4-oxobutylamino)but-2-enyl]amino]-1-oxobutan-2-yl]-3,3-dimethylnona-4,6,8-trienamide

C29H48N4O4 — CID 154932356

IUPAC(4E,6Z)-2-(dimethylamino)-N-[3,3-dimethyl-1-[methyl-[(E)-3-methyl-4-oxo-4-(4-oxobutylamino)but-2-enyl]amino]-1-oxobutan-2-yl]-3,3-dimethylnona-4,6,8-trienamide
SMILESC=C/C=C\C=C\C(C)(C)C(C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)NCCCC=O)C(C)(C)C)N(C)C
InChIInChI=1S/C29H48N4O4/c1-11-12-13-14-18-29(6,7)24(32(8)9)26(36)31-23(28(3,4)5)27(37)33(10)20-17-22(2)25(35)30-19-15-16-21-34/h11-14,17-18,21,23-24H,1,15-16,19-20H2,2-10H3,(H,30,35)(H,31,36)/b13-12-,18-14+,22-17+
InChIKeyHZDAAMGOZREKJR-CXPHXRGOSA-N
MW516.73 g/mol
LogP3.27
Rot. Bonds15

About (4E,6Z)-2-(dimethylamino)-N-[3,3-dimethyl-1-[methyl-[(E)-3-methyl-4-oxo-4-(4-oxobutylamino)but-2-enyl]amino]-1-oxobutan-2-yl]-3,3-dimethylnona-4,6,8-trienamide

(4E,6Z)-2-(dimethylamino)-N-[3,3-dimethyl-1-[methyl-[(E)-3-methyl-4-oxo-4-(4-oxobutylamino)but-2-enyl]amino]-1-oxobutan-2-yl]-3,3-dimethylnona-4,6,8-trienamide (PubChem CID 154932356) has the molecular formula C29H48N4O4 and a molecular weight of 516.73 g/mol. Its IUPAC name is (4E,6Z)-2-(dimethylamino)-N-[3,3-dimethyl-1-[methyl-[(E)-3-methyl-4-oxo-4-(4-oxobutylamino)but-2-enyl]amino]-1-oxobutan-2-yl]-3,3-dimethylnona-4,6,8-trienamide.

Molecular Properties

Compound Name(4E,6Z)-2-(dimethylamino)-N-[3,3-dimethyl-1-[methyl-[(E)-3-methyl-4-oxo-4-(4-oxobutylamino)but-2-enyl]amino]-1-oxobutan-2-yl]-3,3-dimethylnona-4,6,8-trienamide
PubChem CID154932356
Molecular FormulaC29H48N4O4
Molecular Weight516.73 g/mol
Exact Mass516.37
IUPAC Name(4E,6Z)-2-(dimethylamino)-N-[3,3-dimethyl-1-[methyl-[(E)-3-methyl-4-oxo-4-(4-oxobutylamino)but-2-enyl]amino]-1-oxobutan-2-yl]-3,3-dimethylnona-4,6,8-trienamide
SMILESC=C/C=C\C=C\C(C)(C)C(C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)NCCCC=O)C(C)(C)C)N(C)C
InChIInChI=1S/C29H48N4O4/c1-11-12-13-14-18-29(6,7)24(32(8)9)26(36)31-23(28(3,4)5)27(37)33(10)20-17-22(2)25(35)30-19-15-16-21-34/h11-14,17-18,21,23-24H,1,15-16,19-20H2,2-10H3,(H,30,35)(H,31,36)/b13-12-,18-14+,22-17+
InChIKeyHZDAAMGOZREKJR-CXPHXRGOSA-N
XLogP3.27
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.73
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (4E,6Z)-2-(dimethylamino)-N-[3,3-dimethyl-1-[methyl-[(E)-3-methyl-4-oxo-4-(4-oxobutylamino)but-2-enyl]amino]-1-oxobutan-2-yl]-3,3-dimethylnona-4,6,8-trienamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E,6Z)-2-(dimethylamino)-N-[3,3-dimethyl-1-[methyl-[(E)-3-methyl-4-oxo-4-(4-oxobutylamino)but-2-enyl]amino]-1-oxobutan-2-yl]-3,3-dimethylnona-4,6,8-trienamide?
The IUPAC name of (4E,6Z)-2-(dimethylamino)-N-[3,3-dimethyl-1-[methyl-[(E)-3-methyl-4-oxo-4-(4-oxobutylamino)but-2-enyl]amino]-1-oxobutan-2-yl]-3,3-dimethylnona-4,6,8-trienamide (CID 154932356) is (4E,6Z)-2-(dimethylamino)-N-[3,3-dimethyl-1-[methyl-[(E)-3-methyl-4-oxo-4-(4-oxobutylamino)but-2-enyl]amino]-1-oxobutan-2-yl]-3,3-dimethylnona-4,6,8-trienamide.
What is the SMILES notation for (4E,6Z)-2-(dimethylamino)-N-[3,3-dimethyl-1-[methyl-[(E)-3-methyl-4-oxo-4-(4-oxobutylamino)but-2-enyl]amino]-1-oxobutan-2-yl]-3,3-dimethylnona-4,6,8-trienamide?
The canonical SMILES for (4E,6Z)-2-(dimethylamino)-N-[3,3-dimethyl-1-[methyl-[(E)-3-methyl-4-oxo-4-(4-oxobutylamino)but-2-enyl]amino]-1-oxobutan-2-yl]-3,3-dimethylnona-4,6,8-trienamide is C=C/C=C\C=C\C(C)(C)C(C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)NCCCC=O)C(C)(C)C)N(C)C.
What is the InChIKey of (4E,6Z)-2-(dimethylamino)-N-[3,3-dimethyl-1-[methyl-[(E)-3-methyl-4-oxo-4-(4-oxobutylamino)but-2-enyl]amino]-1-oxobutan-2-yl]-3,3-dimethylnona-4,6,8-trienamide?
The InChIKey is HZDAAMGOZREKJR-CXPHXRGOSA-N. The full InChI is InChI=1S/C29H48N4O4/c1-11-12-13-14-18-29(6,7)24(32(8)9)26(36)31-23(28(3,4)5)27(37)33(10)20-17-22(2)25(35)30-19-15-16-21-34/h11-14,17-18,21,23-24H,1,15-16,19-20H2,2-10H3,(H,30,35)(H,31,36)/b13-12-,18-14+,22-17+.
What are the key properties of (4E,6Z)-2-(dimethylamino)-N-[3,3-dimethyl-1-[methyl-[(E)-3-methyl-4-oxo-4-(4-oxobutylamino)but-2-enyl]amino]-1-oxobutan-2-yl]-3,3-dimethylnona-4,6,8-trienamide?
(4E,6Z)-2-(dimethylamino)-N-[3,3-dimethyl-1-[methyl-[(E)-3-methyl-4-oxo-4-(4-oxobutylamino)but-2-enyl]amino]-1-oxobutan-2-yl]-3,3-dimethylnona-4,6,8-trienamide has a molecular weight of 516.73 g/mol, XLogP of 3.27, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6Z)-2-(dimethylamino)-N-[3,3-dimethyl-1-[methyl-[(E)-3-methyl-4-oxo-4-(4-oxobutylamino)but-2-enyl]amino]-1-oxobutan-2-yl]-3,3-dimethylnona-4,6,8-trienamide is sourced from PubChem (CID 154932356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).