[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate

C18H26N4O5S — CID 43063527

IUPAC[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
SMILESCN(CC(=O)OCC(=O)N(C1CCCC1)C1CCS(=O)(=O)C1)c1ncccn1
InChIInChI=1S/C18H26N4O5S/c1-21(18-19-8-4-9-20-18)11-17(24)27-12-16(23)22(14-5-2-3-6-14)15-7-10-28(25,26)13-15/h4,8-9,14-15H,2-3,5-7,10-13H2,1H3
InChIKeyYEVAGSOLIBSEAT-UHFFFAOYSA-N
MW410.50 g/mol
LogP0.41
Rot. Bonds7

About [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate

[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate (PubChem CID 43063527) has the molecular formula C18H26N4O5S and a molecular weight of 410.50 g/mol. Its IUPAC name is [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate.

Molecular Properties

Compound Name[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
PubChem CID43063527
Molecular FormulaC18H26N4O5S
Molecular Weight410.50 g/mol
Exact Mass410.16
IUPAC Name[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
SMILESCN(CC(=O)OCC(=O)N(C1CCCC1)C1CCS(=O)(=O)C1)c1ncccn1
InChIInChI=1S/C18H26N4O5S/c1-21(18-19-8-4-9-20-18)11-17(24)27-12-16(23)22(14-5-2-3-6-14)15-7-10-28(25,26)13-15/h4,8-9,14-15H,2-3,5-7,10-13H2,1H3
InChIKeyYEVAGSOLIBSEAT-UHFFFAOYSA-N
XLogP0.41
TPSA109.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate?
The IUPAC name of [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate (CID 43063527) is [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate.
What is the SMILES notation for [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate?
The canonical SMILES for [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate is CN(CC(=O)OCC(=O)N(C1CCCC1)C1CCS(=O)(=O)C1)c1ncccn1.
What is the InChIKey of [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate?
The InChIKey is YEVAGSOLIBSEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O5S/c1-21(18-19-8-4-9-20-18)11-17(24)27-12-16(23)22(14-5-2-3-6-14)15-7-10-28(25,26)13-15/h4,8-9,14-15H,2-3,5-7,10-13H2,1H3.
What are the key properties of [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate?
[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate has a molecular weight of 410.50 g/mol, XLogP of 0.41, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate is sourced from PubChem (CID 43063527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).