(2S)-2-(4,4-dimethylpent-1-en-2-ylamino)-3,3-dimethyl-1-[(2S)-2-prop-1-en-2-ylpyrrolidin-1-yl]butan-1-one

C20H36N2O — CID 142882505

IUPAC(2S)-2-(4,4-dimethylpent-1-en-2-ylamino)-3,3-dimethyl-1-[(2S)-2-prop-1-en-2-ylpyrrolidin-1-yl]butan-1-one
SMILESC=C(CC(C)(C)C)N[C@H](C(=O)N1CCC[C@H]1C(=C)C)C(C)(C)C
InChIInChI=1S/C20H36N2O/c1-14(2)16-11-10-12-22(16)18(23)17(20(7,8)9)21-15(3)13-19(4,5)6/h16-17,21H,1,3,10-13H2,2,4-9H3/t16-,17+/m0/s1
InChIKeyATFIAXCNHGGJDO-DLBZAZTESA-N
MW320.52 g/mol
LogP4.51
Rot. Bonds5

About (2S)-2-(4,4-dimethylpent-1-en-2-ylamino)-3,3-dimethyl-1-[(2S)-2-prop-1-en-2-ylpyrrolidin-1-yl]butan-1-one

(2S)-2-(4,4-dimethylpent-1-en-2-ylamino)-3,3-dimethyl-1-[(2S)-2-prop-1-en-2-ylpyrrolidin-1-yl]butan-1-one (PubChem CID 142882505) has the molecular formula C20H36N2O and a molecular weight of 320.52 g/mol. Its IUPAC name is (2S)-2-(4,4-dimethylpent-1-en-2-ylamino)-3,3-dimethyl-1-[(2S)-2-prop-1-en-2-ylpyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-(4,4-dimethylpent-1-en-2-ylamino)-3,3-dimethyl-1-[(2S)-2-prop-1-en-2-ylpyrrolidin-1-yl]butan-1-one
PubChem CID142882505
Molecular FormulaC20H36N2O
Molecular Weight320.52 g/mol
Exact Mass320.28
IUPAC Name(2S)-2-(4,4-dimethylpent-1-en-2-ylamino)-3,3-dimethyl-1-[(2S)-2-prop-1-en-2-ylpyrrolidin-1-yl]butan-1-one
SMILESC=C(CC(C)(C)C)N[C@H](C(=O)N1CCC[C@H]1C(=C)C)C(C)(C)C
InChIInChI=1S/C20H36N2O/c1-14(2)16-11-10-12-22(16)18(23)17(20(7,8)9)21-15(3)13-19(4,5)6/h16-17,21H,1,3,10-13H2,2,4-9H3/t16-,17+/m0/s1
InChIKeyATFIAXCNHGGJDO-DLBZAZTESA-N
XLogP4.51
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.52
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4,4-dimethylpent-1-en-2-ylamino)-3,3-dimethyl-1-[(2S)-2-prop-1-en-2-ylpyrrolidin-1-yl]butan-1-one?
The IUPAC name of (2S)-2-(4,4-dimethylpent-1-en-2-ylamino)-3,3-dimethyl-1-[(2S)-2-prop-1-en-2-ylpyrrolidin-1-yl]butan-1-one (CID 142882505) is (2S)-2-(4,4-dimethylpent-1-en-2-ylamino)-3,3-dimethyl-1-[(2S)-2-prop-1-en-2-ylpyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for (2S)-2-(4,4-dimethylpent-1-en-2-ylamino)-3,3-dimethyl-1-[(2S)-2-prop-1-en-2-ylpyrrolidin-1-yl]butan-1-one?
The canonical SMILES for (2S)-2-(4,4-dimethylpent-1-en-2-ylamino)-3,3-dimethyl-1-[(2S)-2-prop-1-en-2-ylpyrrolidin-1-yl]butan-1-one is C=C(CC(C)(C)C)N[C@H](C(=O)N1CCC[C@H]1C(=C)C)C(C)(C)C.
What is the InChIKey of (2S)-2-(4,4-dimethylpent-1-en-2-ylamino)-3,3-dimethyl-1-[(2S)-2-prop-1-en-2-ylpyrrolidin-1-yl]butan-1-one?
The InChIKey is ATFIAXCNHGGJDO-DLBZAZTESA-N. The full InChI is InChI=1S/C20H36N2O/c1-14(2)16-11-10-12-22(16)18(23)17(20(7,8)9)21-15(3)13-19(4,5)6/h16-17,21H,1,3,10-13H2,2,4-9H3/t16-,17+/m0/s1.
What are the key properties of (2S)-2-(4,4-dimethylpent-1-en-2-ylamino)-3,3-dimethyl-1-[(2S)-2-prop-1-en-2-ylpyrrolidin-1-yl]butan-1-one?
(2S)-2-(4,4-dimethylpent-1-en-2-ylamino)-3,3-dimethyl-1-[(2S)-2-prop-1-en-2-ylpyrrolidin-1-yl]butan-1-one has a molecular weight of 320.52 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4,4-dimethylpent-1-en-2-ylamino)-3,3-dimethyl-1-[(2S)-2-prop-1-en-2-ylpyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 142882505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).