propan-2-yl (5R,9S)-1,3-dibenzyl-2,4-dioxo-9-propyl-1,3-diazaspiro[4.4]non-7-ene-7-carboxylate

C28H32N2O4 — CID 164679626

IUPACpropan-2-yl (5R,9S)-1,3-dibenzyl-2,4-dioxo-9-propyl-1,3-diazaspiro[4.4]non-7-ene-7-carboxylate
SMILESCCC[C@H]1C=C(C(=O)OC(C)C)C[C@]12C(=O)N(Cc1ccccc1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C28H32N2O4/c1-4-11-24-16-23(25(31)34-20(2)3)17-28(24)26(32)29(18-21-12-7-5-8-13-21)27(33)30(28)19-22-14-9-6-10-15-22/h5-10,12-16,20,24H,4,11,17-19H2,1-3H3/t24-,28+/m0/s1
InChIKeyVIWDGZSXDGAWDZ-RBJSKKJNSA-N
MW460.57 g/mol
LogP5.09
Rot. Bonds8

About propan-2-yl (5R,9S)-1,3-dibenzyl-2,4-dioxo-9-propyl-1,3-diazaspiro[4.4]non-7-ene-7-carboxylate

propan-2-yl (5R,9S)-1,3-dibenzyl-2,4-dioxo-9-propyl-1,3-diazaspiro[4.4]non-7-ene-7-carboxylate (PubChem CID 164679626) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is propan-2-yl (5R,9S)-1,3-dibenzyl-2,4-dioxo-9-propyl-1,3-diazaspiro[4.4]non-7-ene-7-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (5R,9S)-1,3-dibenzyl-2,4-dioxo-9-propyl-1,3-diazaspiro[4.4]non-7-ene-7-carboxylate
PubChem CID164679626
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Namepropan-2-yl (5R,9S)-1,3-dibenzyl-2,4-dioxo-9-propyl-1,3-diazaspiro[4.4]non-7-ene-7-carboxylate
SMILESCCC[C@H]1C=C(C(=O)OC(C)C)C[C@]12C(=O)N(Cc1ccccc1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C28H32N2O4/c1-4-11-24-16-23(25(31)34-20(2)3)17-28(24)26(32)29(18-21-12-7-5-8-13-21)27(33)30(28)19-22-14-9-6-10-15-22/h5-10,12-16,20,24H,4,11,17-19H2,1-3H3/t24-,28+/m0/s1
InChIKeyVIWDGZSXDGAWDZ-RBJSKKJNSA-N
XLogP5.09
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (5R,9S)-1,3-dibenzyl-2,4-dioxo-9-propyl-1,3-diazaspiro[4.4]non-7-ene-7-carboxylate?
The IUPAC name of propan-2-yl (5R,9S)-1,3-dibenzyl-2,4-dioxo-9-propyl-1,3-diazaspiro[4.4]non-7-ene-7-carboxylate (CID 164679626) is propan-2-yl (5R,9S)-1,3-dibenzyl-2,4-dioxo-9-propyl-1,3-diazaspiro[4.4]non-7-ene-7-carboxylate.
What is the SMILES notation for propan-2-yl (5R,9S)-1,3-dibenzyl-2,4-dioxo-9-propyl-1,3-diazaspiro[4.4]non-7-ene-7-carboxylate?
The canonical SMILES for propan-2-yl (5R,9S)-1,3-dibenzyl-2,4-dioxo-9-propyl-1,3-diazaspiro[4.4]non-7-ene-7-carboxylate is CCC[C@H]1C=C(C(=O)OC(C)C)C[C@]12C(=O)N(Cc1ccccc1)C(=O)N2Cc1ccccc1.
What is the InChIKey of propan-2-yl (5R,9S)-1,3-dibenzyl-2,4-dioxo-9-propyl-1,3-diazaspiro[4.4]non-7-ene-7-carboxylate?
The InChIKey is VIWDGZSXDGAWDZ-RBJSKKJNSA-N. The full InChI is InChI=1S/C28H32N2O4/c1-4-11-24-16-23(25(31)34-20(2)3)17-28(24)26(32)29(18-21-12-7-5-8-13-21)27(33)30(28)19-22-14-9-6-10-15-22/h5-10,12-16,20,24H,4,11,17-19H2,1-3H3/t24-,28+/m0/s1.
What are the key properties of propan-2-yl (5R,9S)-1,3-dibenzyl-2,4-dioxo-9-propyl-1,3-diazaspiro[4.4]non-7-ene-7-carboxylate?
propan-2-yl (5R,9S)-1,3-dibenzyl-2,4-dioxo-9-propyl-1,3-diazaspiro[4.4]non-7-ene-7-carboxylate has a molecular weight of 460.57 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (5R,9S)-1,3-dibenzyl-2,4-dioxo-9-propyl-1,3-diazaspiro[4.4]non-7-ene-7-carboxylate is sourced from PubChem (CID 164679626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).