1,3-dibenzyl-5-(1,3-dibenzyl-5-carboxy-2-oxoimidazolidine-4-carbonyl)oxycarbonyl-2-oxoimidazolidine-4-carboxylic acid

C38H34N4O9 — CID 87775753

IUPAC1,3-dibenzyl-5-(1,3-dibenzyl-5-carboxy-2-oxoimidazolidine-4-carbonyl)oxycarbonyl-2-oxoimidazolidine-4-carboxylic acid
SMILESO=C(O)C1C(C(=O)OC(=O)C2C(C(=O)O)N(Cc3ccccc3)C(=O)N2Cc2ccccc2)N(Cc2ccccc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C38H34N4O9/c43-33(44)29-31(41(23-27-17-9-3-10-18-27)37(49)39(29)21-25-13-5-1-6-14-25)35(47)51-36(48)32-30(34(45)46)40(22-26-15-7-2-8-16-26)38(50)42(32)24-28-19-11-4-12-20-28/h1-20,29-32H,21-24H2,(H,43,44)(H,45,46)
InChIKeyMWJWWUUBUMSKIT-UHFFFAOYSA-N
MW690.71 g/mol
LogP3.98
Rot. Bonds12

About 1,3-dibenzyl-5-(1,3-dibenzyl-5-carboxy-2-oxoimidazolidine-4-carbonyl)oxycarbonyl-2-oxoimidazolidine-4-carboxylic acid

1,3-dibenzyl-5-(1,3-dibenzyl-5-carboxy-2-oxoimidazolidine-4-carbonyl)oxycarbonyl-2-oxoimidazolidine-4-carboxylic acid (PubChem CID 87775753) has the molecular formula C38H34N4O9 and a molecular weight of 690.71 g/mol. Its IUPAC name is 1,3-dibenzyl-5-(1,3-dibenzyl-5-carboxy-2-oxoimidazolidine-4-carbonyl)oxycarbonyl-2-oxoimidazolidine-4-carboxylic acid.

Molecular Properties

Compound Name1,3-dibenzyl-5-(1,3-dibenzyl-5-carboxy-2-oxoimidazolidine-4-carbonyl)oxycarbonyl-2-oxoimidazolidine-4-carboxylic acid
PubChem CID87775753
Molecular FormulaC38H34N4O9
Molecular Weight690.71 g/mol
Exact Mass690.23
IUPAC Name1,3-dibenzyl-5-(1,3-dibenzyl-5-carboxy-2-oxoimidazolidine-4-carbonyl)oxycarbonyl-2-oxoimidazolidine-4-carboxylic acid
SMILESO=C(O)C1C(C(=O)OC(=O)C2C(C(=O)O)N(Cc3ccccc3)C(=O)N2Cc2ccccc2)N(Cc2ccccc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C38H34N4O9/c43-33(44)29-31(41(23-27-17-9-3-10-18-27)37(49)39(29)21-25-13-5-1-6-14-25)35(47)51-36(48)32-30(34(45)46)40(22-26-15-7-2-8-16-26)38(50)42(32)24-28-19-11-4-12-20-28/h1-20,29-32H,21-24H2,(H,43,44)(H,45,46)
InChIKeyMWJWWUUBUMSKIT-UHFFFAOYSA-N
XLogP3.98
TPSA165.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.71
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4S,5R)-1,3-dibenzyl-2-oxo-5-prop-2-ynoxycarbonylimidazolidine-4-carboxylic acid
CID 25034106
1,3-dibenzyl-5-methyl-2-oxoimidazolidine-4-carboxylic acid
CID 20778181
(4S,5R)-1,3-dibenzyl-5-[methyl(2-phenylethyl)carbamoyl]-2-oxoimidazolidine-4-carboxylic acid
CID 70552988
(4S,5S)-4-N,5-N,1,3-tetrabenzyl-2-oxoimidazolidine-4,5-dicarboxamide
CID 98456274
(4S,5R)-1,3-dibenzyl-5-[(2S)-1-hydroxy-1,1-bis[4-(4-methoxyphenyl)phenyl]propan-2-yl]oxycarbonyl-2-oxoimidazolidine-4-carboxylic acid
CID 164522875
chloro 1,3-dibenzyl-5-[2-(2-hydroxy-2,2-diphenylethoxy)-2-oxoacetyl]-2-oxoimidazolidine-4-carboxylate
CID 142954833
3-benzyl-2-oxo-5-propan-2-ylimidazolidine-4-carboxylic acid
CID 66523901
2,4-dibenzyl-2,4-diazabicyclo[3.2.0]heptan-3-one
CID 86091539
(4R,5R)-3-benzyl-5-methoxy-2-oxo-1-(1-phenylpropan-2-yloxycarbonyl)imidazolidine-4-carboxylic acid
CID 150430479
(2S,3S)-1-benzyl-3-ethoxycarbonylaziridine-2-carboxylic acid
CID 139695326
(3R,4R)-3-acetyl-1-benzyl-4-prop-1-en-2-ylazetidin-2-one
CID 15358909
benzyl 1-benzyl-4-oxoazetidine-2-carboxylate
CID 14759715

Frequently Asked Questions

What is the IUPAC name of 1,3-dibenzyl-5-(1,3-dibenzyl-5-carboxy-2-oxoimidazolidine-4-carbonyl)oxycarbonyl-2-oxoimidazolidine-4-carboxylic acid?
The IUPAC name of 1,3-dibenzyl-5-(1,3-dibenzyl-5-carboxy-2-oxoimidazolidine-4-carbonyl)oxycarbonyl-2-oxoimidazolidine-4-carboxylic acid (CID 87775753) is 1,3-dibenzyl-5-(1,3-dibenzyl-5-carboxy-2-oxoimidazolidine-4-carbonyl)oxycarbonyl-2-oxoimidazolidine-4-carboxylic acid.
What is the SMILES notation for 1,3-dibenzyl-5-(1,3-dibenzyl-5-carboxy-2-oxoimidazolidine-4-carbonyl)oxycarbonyl-2-oxoimidazolidine-4-carboxylic acid?
The canonical SMILES for 1,3-dibenzyl-5-(1,3-dibenzyl-5-carboxy-2-oxoimidazolidine-4-carbonyl)oxycarbonyl-2-oxoimidazolidine-4-carboxylic acid is O=C(O)C1C(C(=O)OC(=O)C2C(C(=O)O)N(Cc3ccccc3)C(=O)N2Cc2ccccc2)N(Cc2ccccc2)C(=O)N1Cc1ccccc1.
What is the InChIKey of 1,3-dibenzyl-5-(1,3-dibenzyl-5-carboxy-2-oxoimidazolidine-4-carbonyl)oxycarbonyl-2-oxoimidazolidine-4-carboxylic acid?
The InChIKey is MWJWWUUBUMSKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N4O9/c43-33(44)29-31(41(23-27-17-9-3-10-18-27)37(49)39(29)21-25-13-5-1-6-14-25)35(47)51-36(48)32-30(34(45)46)40(22-26-15-7-2-8-16-26)38(50)42(32)24-28-19-11-4-12-20-28/h1-20,29-32H,21-24H2,(H,43,44)(H,45,46).
What are the key properties of 1,3-dibenzyl-5-(1,3-dibenzyl-5-carboxy-2-oxoimidazolidine-4-carbonyl)oxycarbonyl-2-oxoimidazolidine-4-carboxylic acid?
1,3-dibenzyl-5-(1,3-dibenzyl-5-carboxy-2-oxoimidazolidine-4-carbonyl)oxycarbonyl-2-oxoimidazolidine-4-carboxylic acid has a molecular weight of 690.71 g/mol, XLogP of 3.98, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzyl-5-(1,3-dibenzyl-5-carboxy-2-oxoimidazolidine-4-carbonyl)oxycarbonyl-2-oxoimidazolidine-4-carboxylic acid is sourced from PubChem (CID 87775753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).