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

C31H36N2O4 — CID 139116484

IUPACpropan-2-yl (5R,9S)-1,3-dibenzyl-9-(cyclopentylmethyl)-2,4-dioxo-1,3-diazaspiro[4.4]non-7-ene-7-carboxylate
SMILESCC(C)OC(=O)C1=C[C@H](CC2CCCC2)[C@]2(C1)C(=O)N(Cc1ccccc1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C31H36N2O4/c1-22(2)37-28(34)26-18-27(17-23-11-9-10-12-23)31(19-26)29(35)32(20-24-13-5-3-6-14-24)30(36)33(31)21-25-15-7-4-8-16-25/h3-8,13-16,18,22-23,27H,9-12,17,19-21H2,1-2H3/t27-,31+/m0/s1
InChIKeyYAUCWFWSYDIPQT-JTSJOTPCSA-N
MW500.64 g/mol
LogP5.87
Rot. Bonds8

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

propan-2-yl (5R,9S)-1,3-dibenzyl-9-(cyclopentylmethyl)-2,4-dioxo-1,3-diazaspiro[4.4]non-7-ene-7-carboxylate (PubChem CID 139116484) has the molecular formula C31H36N2O4 and a molecular weight of 500.64 g/mol. Its IUPAC name is propan-2-yl (5R,9S)-1,3-dibenzyl-9-(cyclopentylmethyl)-2,4-dioxo-1,3-diazaspiro[4.4]non-7-ene-7-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (5R,9S)-1,3-dibenzyl-9-(cyclopentylmethyl)-2,4-dioxo-1,3-diazaspiro[4.4]non-7-ene-7-carboxylate
PubChem CID139116484
Molecular FormulaC31H36N2O4
Molecular Weight500.64 g/mol
Exact Mass500.27
IUPAC Namepropan-2-yl (5R,9S)-1,3-dibenzyl-9-(cyclopentylmethyl)-2,4-dioxo-1,3-diazaspiro[4.4]non-7-ene-7-carboxylate
SMILESCC(C)OC(=O)C1=C[C@H](CC2CCCC2)[C@]2(C1)C(=O)N(Cc1ccccc1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C31H36N2O4/c1-22(2)37-28(34)26-18-27(17-23-11-9-10-12-23)31(19-26)29(35)32(20-24-13-5-3-6-14-24)30(36)33(31)21-25-15-7-4-8-16-25/h3-8,13-16,18,22-23,27H,9-12,17,19-21H2,1-2H3/t27-,31+/m0/s1
InChIKeyYAUCWFWSYDIPQT-JTSJOTPCSA-N
XLogP5.87
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 55.87
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-9-(cyclopentylmethyl)-2,4-dioxo-1,3-diazaspiro[4.4]non-7-ene-7-carboxylate?
The IUPAC name of propan-2-yl (5R,9S)-1,3-dibenzyl-9-(cyclopentylmethyl)-2,4-dioxo-1,3-diazaspiro[4.4]non-7-ene-7-carboxylate (CID 139116484) is propan-2-yl (5R,9S)-1,3-dibenzyl-9-(cyclopentylmethyl)-2,4-dioxo-1,3-diazaspiro[4.4]non-7-ene-7-carboxylate.
What is the SMILES notation for propan-2-yl (5R,9S)-1,3-dibenzyl-9-(cyclopentylmethyl)-2,4-dioxo-1,3-diazaspiro[4.4]non-7-ene-7-carboxylate?
The canonical SMILES for propan-2-yl (5R,9S)-1,3-dibenzyl-9-(cyclopentylmethyl)-2,4-dioxo-1,3-diazaspiro[4.4]non-7-ene-7-carboxylate is CC(C)OC(=O)C1=C[C@H](CC2CCCC2)[C@]2(C1)C(=O)N(Cc1ccccc1)C(=O)N2Cc1ccccc1.
What is the InChIKey of propan-2-yl (5R,9S)-1,3-dibenzyl-9-(cyclopentylmethyl)-2,4-dioxo-1,3-diazaspiro[4.4]non-7-ene-7-carboxylate?
The InChIKey is YAUCWFWSYDIPQT-JTSJOTPCSA-N. The full InChI is InChI=1S/C31H36N2O4/c1-22(2)37-28(34)26-18-27(17-23-11-9-10-12-23)31(19-26)29(35)32(20-24-13-5-3-6-14-24)30(36)33(31)21-25-15-7-4-8-16-25/h3-8,13-16,18,22-23,27H,9-12,17,19-21H2,1-2H3/t27-,31+/m0/s1.
What are the key properties of propan-2-yl (5R,9S)-1,3-dibenzyl-9-(cyclopentylmethyl)-2,4-dioxo-1,3-diazaspiro[4.4]non-7-ene-7-carboxylate?
propan-2-yl (5R,9S)-1,3-dibenzyl-9-(cyclopentylmethyl)-2,4-dioxo-1,3-diazaspiro[4.4]non-7-ene-7-carboxylate has a molecular weight of 500.64 g/mol, XLogP of 5.87, 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-9-(cyclopentylmethyl)-2,4-dioxo-1,3-diazaspiro[4.4]non-7-ene-7-carboxylate is sourced from PubChem (CID 139116484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).