[2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate

C20H26N2O6S — CID 9132894

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
SMILESCCCN(C(=O)COC(=O)c1ccccc1N1CCCC1=O)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H26N2O6S/c1-2-10-21(15-9-12-29(26,27)14-15)19(24)13-28-20(25)16-6-3-4-7-17(16)22-11-5-8-18(22)23/h3-4,6-7,15H,2,5,8-14H2,1H3/t15-/m1/s1
InChIKeyLRABDXZDKPHJPT-OAHLLOKOSA-N
MW422.50 g/mol
LogP1.40
Rot. Bonds7

About [2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate

[2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 9132894) has the molecular formula C20H26N2O6S and a molecular weight of 422.50 g/mol. Its IUPAC name is [2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID9132894
Molecular FormulaC20H26N2O6S
Molecular Weight422.50 g/mol
Exact Mass422.15
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
SMILESCCCN(C(=O)COC(=O)c1ccccc1N1CCCC1=O)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H26N2O6S/c1-2-10-21(15-9-12-29(26,27)14-15)19(24)13-28-20(25)16-6-3-4-7-17(16)22-11-5-8-18(22)23/h3-4,6-7,15H,2,5,8-14H2,1H3/t15-/m1/s1
InChIKeyLRABDXZDKPHJPT-OAHLLOKOSA-N
XLogP1.40
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate with MolForge

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Related Compounds

[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9132964
[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9133951
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 7484860
[2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790146
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 55320011
[2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8745478
[2-[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 7782875
[2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9133931
phenacyl 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9131445
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 4261136
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 47008508
N-[(3S)-1,1-dioxothiolan-3-yl]-2-methoxy-N-propylacetamide
CID 95586858

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate (CID 9132894) is [2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate is CCCN(C(=O)COC(=O)c1ccccc1N1CCCC1=O)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is LRABDXZDKPHJPT-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H26N2O6S/c1-2-10-21(15-9-12-29(26,27)14-15)19(24)13-28-20(25)16-6-3-4-7-17(16)22-11-5-8-18(22)23/h3-4,6-7,15H,2,5,8-14H2,1H3/t15-/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate?
[2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 422.50 g/mol, XLogP of 1.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 9132894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).