N-[1-[[(E,3S)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1,4-dimethylpiperidine-2-carboxamide

C23H41N3O3 — CID 87065158

IUPACN-[1-[[(E,3S)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1,4-dimethylpiperidine-2-carboxamide
SMILESC/C(C=O)=C\[C@H](C(C)C)N(C)C(=O)C(NC(=O)C1CC(C)CCN1C)C(C)(C)C
InChIInChI=1S/C23H41N3O3/c1-15(2)18(13-17(4)14-27)26(9)22(29)20(23(5,6)7)24-21(28)19-12-16(3)10-11-25(19)8/h13-16,18-20H,10-12H2,1-9H3,(H,24,28)/b17-13+/t16?,18-,19?,20?/m1/s1
InChIKeyAQYBZYUGYKZWIB-GRJATFGZSA-N
MW407.60 g/mol
LogP2.88
Rot. Bonds7

About N-[1-[[(E,3S)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1,4-dimethylpiperidine-2-carboxamide

N-[1-[[(E,3S)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1,4-dimethylpiperidine-2-carboxamide (PubChem CID 87065158) has the molecular formula C23H41N3O3 and a molecular weight of 407.60 g/mol. Its IUPAC name is N-[1-[[(E,3S)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1,4-dimethylpiperidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[(E,3S)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1,4-dimethylpiperidine-2-carboxamide
PubChem CID87065158
Molecular FormulaC23H41N3O3
Molecular Weight407.60 g/mol
Exact Mass407.31
IUPAC NameN-[1-[[(E,3S)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1,4-dimethylpiperidine-2-carboxamide
SMILESC/C(C=O)=C\[C@H](C(C)C)N(C)C(=O)C(NC(=O)C1CC(C)CCN1C)C(C)(C)C
InChIInChI=1S/C23H41N3O3/c1-15(2)18(13-17(4)14-27)26(9)22(29)20(23(5,6)7)24-21(28)19-12-16(3)10-11-25(19)8/h13-16,18-20H,10-12H2,1-9H3,(H,24,28)/b17-13+/t16?,18-,19?,20?/m1/s1
InChIKeyAQYBZYUGYKZWIB-GRJATFGZSA-N
XLogP2.88
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.60
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[1-[[(E,3S)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1,4-dimethylpiperidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[(E,3S)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1,4-dimethylpiperidine-2-carboxamide?
The IUPAC name of N-[1-[[(E,3S)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1,4-dimethylpiperidine-2-carboxamide (CID 87065158) is N-[1-[[(E,3S)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1,4-dimethylpiperidine-2-carboxamide.
What is the SMILES notation for N-[1-[[(E,3S)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1,4-dimethylpiperidine-2-carboxamide?
The canonical SMILES for N-[1-[[(E,3S)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1,4-dimethylpiperidine-2-carboxamide is C/C(C=O)=C\[C@H](C(C)C)N(C)C(=O)C(NC(=O)C1CC(C)CCN1C)C(C)(C)C.
What is the InChIKey of N-[1-[[(E,3S)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1,4-dimethylpiperidine-2-carboxamide?
The InChIKey is AQYBZYUGYKZWIB-GRJATFGZSA-N. The full InChI is InChI=1S/C23H41N3O3/c1-15(2)18(13-17(4)14-27)26(9)22(29)20(23(5,6)7)24-21(28)19-12-16(3)10-11-25(19)8/h13-16,18-20H,10-12H2,1-9H3,(H,24,28)/b17-13+/t16?,18-,19?,20?/m1/s1.
What are the key properties of N-[1-[[(E,3S)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1,4-dimethylpiperidine-2-carboxamide?
N-[1-[[(E,3S)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1,4-dimethylpiperidine-2-carboxamide has a molecular weight of 407.60 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(E,3S)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1,4-dimethylpiperidine-2-carboxamide is sourced from PubChem (CID 87065158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).