(4S,5R)-1,3-dibenzyl-2-oxo-5-prop-2-ynoxycarbonylimidazolidine-4-carboxylic acid

C22H20N2O5 — CID 25034106

IUPAC(4S,5R)-1,3-dibenzyl-2-oxo-5-prop-2-ynoxycarbonylimidazolidine-4-carboxylic acid
SMILESC#CCOC(=O)[C@H]1[C@@H](C(=O)O)N(Cc2ccccc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C22H20N2O5/c1-2-13-29-21(27)19-18(20(25)26)23(14-16-9-5-3-6-10-16)22(28)24(19)15-17-11-7-4-8-12-17/h1,3-12,18-19H,13-15H2,(H,25,26)/t18-,19+/m0/s1
InChIKeyKGPYNZIVBJTQNU-RBUKOAKNSA-N
MW392.41 g/mol
LogP2.12
Rot. Bonds7

About (4S,5R)-1,3-dibenzyl-2-oxo-5-prop-2-ynoxycarbonylimidazolidine-4-carboxylic acid

(4S,5R)-1,3-dibenzyl-2-oxo-5-prop-2-ynoxycarbonylimidazolidine-4-carboxylic acid (PubChem CID 25034106) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is (4S,5R)-1,3-dibenzyl-2-oxo-5-prop-2-ynoxycarbonylimidazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S,5R)-1,3-dibenzyl-2-oxo-5-prop-2-ynoxycarbonylimidazolidine-4-carboxylic acid
PubChem CID25034106
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Name(4S,5R)-1,3-dibenzyl-2-oxo-5-prop-2-ynoxycarbonylimidazolidine-4-carboxylic acid
SMILESC#CCOC(=O)[C@H]1[C@@H](C(=O)O)N(Cc2ccccc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C22H20N2O5/c1-2-13-29-21(27)19-18(20(25)26)23(14-16-9-5-3-6-10-16)22(28)24(19)15-17-11-7-4-8-12-17/h1,3-12,18-19H,13-15H2,(H,25,26)/t18-,19+/m0/s1
InChIKeyKGPYNZIVBJTQNU-RBUKOAKNSA-N
XLogP2.12
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-dibenzyl-5-(1,3-dibenzyl-5-carboxy-2-oxoimidazolidine-4-carbonyl)oxycarbonyl-2-oxoimidazolidine-4-carboxylic acid
CID 87775753
1,3-dibenzyl-5-methyl-2-oxoimidazolidine-4-carboxylic acid
CID 20778181
chloro 1,3-dibenzyl-5-[2-(2-hydroxy-2,2-diphenylethoxy)-2-oxoacetyl]-2-oxoimidazolidine-4-carboxylate
CID 142954833
(2S,3S)-1-benzyl-3-ethoxycarbonylaziridine-2-carboxylic acid
CID 139695326
(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
ethyl 1-benzyl-3-cyclohexyl-4-oxoazetidine-2-carboxylate
CID 101373236
ethyl (2R,3S)-1-benzyl-3-hydroxy-6-oxopiperidine-2-carboxylate
CID 11780817
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
(3aS,6aR)-1,3-dibenzyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 11771694

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-1,3-dibenzyl-2-oxo-5-prop-2-ynoxycarbonylimidazolidine-4-carboxylic acid?
The IUPAC name of (4S,5R)-1,3-dibenzyl-2-oxo-5-prop-2-ynoxycarbonylimidazolidine-4-carboxylic acid (CID 25034106) is (4S,5R)-1,3-dibenzyl-2-oxo-5-prop-2-ynoxycarbonylimidazolidine-4-carboxylic acid.
What is the SMILES notation for (4S,5R)-1,3-dibenzyl-2-oxo-5-prop-2-ynoxycarbonylimidazolidine-4-carboxylic acid?
The canonical SMILES for (4S,5R)-1,3-dibenzyl-2-oxo-5-prop-2-ynoxycarbonylimidazolidine-4-carboxylic acid is C#CCOC(=O)[C@H]1[C@@H](C(=O)O)N(Cc2ccccc2)C(=O)N1Cc1ccccc1.
What is the InChIKey of (4S,5R)-1,3-dibenzyl-2-oxo-5-prop-2-ynoxycarbonylimidazolidine-4-carboxylic acid?
The InChIKey is KGPYNZIVBJTQNU-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H20N2O5/c1-2-13-29-21(27)19-18(20(25)26)23(14-16-9-5-3-6-10-16)22(28)24(19)15-17-11-7-4-8-12-17/h1,3-12,18-19H,13-15H2,(H,25,26)/t18-,19+/m0/s1.
What are the key properties of (4S,5R)-1,3-dibenzyl-2-oxo-5-prop-2-ynoxycarbonylimidazolidine-4-carboxylic acid?
(4S,5R)-1,3-dibenzyl-2-oxo-5-prop-2-ynoxycarbonylimidazolidine-4-carboxylic acid has a molecular weight of 392.41 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-1,3-dibenzyl-2-oxo-5-prop-2-ynoxycarbonylimidazolidine-4-carboxylic acid is sourced from PubChem (CID 25034106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).