(3R,5S)-2,6-dimethyl-3-propan-2-yl-2,6-diazaspiro[4.5]dec-8-ene-1,4-dione;(3S,5R)-1-methyl-3-[methyl(prop-2-enyl)amino]-5-propan-2-yl-3-prop-2-enylpyrrolidine-2,4-dione

C28H44N4O4 — CID 160547653

IUPAC(3R,5S)-2,6-dimethyl-3-propan-2-yl-2,6-diazaspiro[4.5]dec-8-ene-1,4-dione;(3S,5R)-1-methyl-3-[methyl(prop-2-enyl)amino]-5-propan-2-yl-3-prop-2-enylpyrrolidine-2,4-dione
SMILESC=CCN(C)[C@@]1(CC=C)C(=O)[C@@H](C(C)C)N(C)C1=O.CC(C)[C@@H]1C(=O)[C@@]2(CC=CCN2C)C(=O)N1C
InChIInChI=1S/C15H24N2O2.C13H20N2O2/c1-7-9-15(16(5)10-8-2)13(18)12(11(3)4)17(6)14(15)19;1-9(2)10-11(16)13(12(17)15(10)4)7-5-6-8-14(13)3/h7-8,11-12H,1-2,9-10H2,3-6H3;5-6,9-10H,7-8H2,1-4H3/t12-,15+;10-,13+/m11/s1
InChIKeyQXQIBXOPMRYVRK-LTJRSKCKSA-N
MW500.68 g/mol
LogP2.17
Rot. Bonds7

About (3R,5S)-2,6-dimethyl-3-propan-2-yl-2,6-diazaspiro[4.5]dec-8-ene-1,4-dione;(3S,5R)-1-methyl-3-[methyl(prop-2-enyl)amino]-5-propan-2-yl-3-prop-2-enylpyrrolidine-2,4-dione

(3R,5S)-2,6-dimethyl-3-propan-2-yl-2,6-diazaspiro[4.5]dec-8-ene-1,4-dione;(3S,5R)-1-methyl-3-[methyl(prop-2-enyl)amino]-5-propan-2-yl-3-prop-2-enylpyrrolidine-2,4-dione (PubChem CID 160547653) has the molecular formula C28H44N4O4 and a molecular weight of 500.68 g/mol. Its IUPAC name is (3R,5S)-2,6-dimethyl-3-propan-2-yl-2,6-diazaspiro[4.5]dec-8-ene-1,4-dione;(3S,5R)-1-methyl-3-[methyl(prop-2-enyl)amino]-5-propan-2-yl-3-prop-2-enylpyrrolidine-2,4-dione.

Molecular Properties

Compound Name(3R,5S)-2,6-dimethyl-3-propan-2-yl-2,6-diazaspiro[4.5]dec-8-ene-1,4-dione;(3S,5R)-1-methyl-3-[methyl(prop-2-enyl)amino]-5-propan-2-yl-3-prop-2-enylpyrrolidine-2,4-dione
PubChem CID160547653
Molecular FormulaC28H44N4O4
Molecular Weight500.68 g/mol
Exact Mass500.34
IUPAC Name(3R,5S)-2,6-dimethyl-3-propan-2-yl-2,6-diazaspiro[4.5]dec-8-ene-1,4-dione;(3S,5R)-1-methyl-3-[methyl(prop-2-enyl)amino]-5-propan-2-yl-3-prop-2-enylpyrrolidine-2,4-dione
SMILESC=CCN(C)[C@@]1(CC=C)C(=O)[C@@H](C(C)C)N(C)C1=O.CC(C)[C@@H]1C(=O)[C@@]2(CC=CCN2C)C(=O)N1C
InChIInChI=1S/C15H24N2O2.C13H20N2O2/c1-7-9-15(16(5)10-8-2)13(18)12(11(3)4)17(6)14(15)19;1-9(2)10-11(16)13(12(17)15(10)4)7-5-6-8-14(13)3/h7-8,11-12H,1-2,9-10H2,3-6H3;5-6,9-10H,7-8H2,1-4H3/t12-,15+;10-,13+/m11/s1
InChIKeyQXQIBXOPMRYVRK-LTJRSKCKSA-N
XLogP2.17
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.68
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-2,6-dimethyl-3-propan-2-yl-2,6-diazaspiro[4.5]dec-8-ene-1,4-dione;(3S,5R)-1-methyl-3-[methyl(prop-2-enyl)amino]-5-propan-2-yl-3-prop-2-enylpyrrolidine-2,4-dione?
The IUPAC name of (3R,5S)-2,6-dimethyl-3-propan-2-yl-2,6-diazaspiro[4.5]dec-8-ene-1,4-dione;(3S,5R)-1-methyl-3-[methyl(prop-2-enyl)amino]-5-propan-2-yl-3-prop-2-enylpyrrolidine-2,4-dione (CID 160547653) is (3R,5S)-2,6-dimethyl-3-propan-2-yl-2,6-diazaspiro[4.5]dec-8-ene-1,4-dione;(3S,5R)-1-methyl-3-[methyl(prop-2-enyl)amino]-5-propan-2-yl-3-prop-2-enylpyrrolidine-2,4-dione.
What is the SMILES notation for (3R,5S)-2,6-dimethyl-3-propan-2-yl-2,6-diazaspiro[4.5]dec-8-ene-1,4-dione;(3S,5R)-1-methyl-3-[methyl(prop-2-enyl)amino]-5-propan-2-yl-3-prop-2-enylpyrrolidine-2,4-dione?
The canonical SMILES for (3R,5S)-2,6-dimethyl-3-propan-2-yl-2,6-diazaspiro[4.5]dec-8-ene-1,4-dione;(3S,5R)-1-methyl-3-[methyl(prop-2-enyl)amino]-5-propan-2-yl-3-prop-2-enylpyrrolidine-2,4-dione is C=CCN(C)[C@@]1(CC=C)C(=O)[C@@H](C(C)C)N(C)C1=O.CC(C)[C@@H]1C(=O)[C@@]2(CC=CCN2C)C(=O)N1C.
What is the InChIKey of (3R,5S)-2,6-dimethyl-3-propan-2-yl-2,6-diazaspiro[4.5]dec-8-ene-1,4-dione;(3S,5R)-1-methyl-3-[methyl(prop-2-enyl)amino]-5-propan-2-yl-3-prop-2-enylpyrrolidine-2,4-dione?
The InChIKey is QXQIBXOPMRYVRK-LTJRSKCKSA-N. The full InChI is InChI=1S/C15H24N2O2.C13H20N2O2/c1-7-9-15(16(5)10-8-2)13(18)12(11(3)4)17(6)14(15)19;1-9(2)10-11(16)13(12(17)15(10)4)7-5-6-8-14(13)3/h7-8,11-12H,1-2,9-10H2,3-6H3;5-6,9-10H,7-8H2,1-4H3/t12-,15+;10-,13+/m11/s1.
What are the key properties of (3R,5S)-2,6-dimethyl-3-propan-2-yl-2,6-diazaspiro[4.5]dec-8-ene-1,4-dione;(3S,5R)-1-methyl-3-[methyl(prop-2-enyl)amino]-5-propan-2-yl-3-prop-2-enylpyrrolidine-2,4-dione?
(3R,5S)-2,6-dimethyl-3-propan-2-yl-2,6-diazaspiro[4.5]dec-8-ene-1,4-dione;(3S,5R)-1-methyl-3-[methyl(prop-2-enyl)amino]-5-propan-2-yl-3-prop-2-enylpyrrolidine-2,4-dione has a molecular weight of 500.68 g/mol, XLogP of 2.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-2,6-dimethyl-3-propan-2-yl-2,6-diazaspiro[4.5]dec-8-ene-1,4-dione;(3S,5R)-1-methyl-3-[methyl(prop-2-enyl)amino]-5-propan-2-yl-3-prop-2-enylpyrrolidine-2,4-dione is sourced from PubChem (CID 160547653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).