[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate

C21H30N2O7S — CID 55926331

IUPAC[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccco1)C(=O)OCC(=O)N(C1CCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H30N2O7S/c1-14(2)19(22-20(25)17-8-5-10-29-17)21(26)30-12-18(24)23(15-6-3-4-7-15)16-9-11-31(27,28)13-16/h5,8,10,14-16,19H,3-4,6-7,9,11-13H2,1-2H3,(H,22,25)/t16?,19-/m0/s1
InChIKeyVTLXLPRFRVSATF-CVMIBEPCSA-N
MW454.55 g/mol
LogP1.54
Rot. Bonds8

About [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate

[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate (PubChem CID 55926331) has the molecular formula C21H30N2O7S and a molecular weight of 454.55 g/mol. Its IUPAC name is [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate.

Molecular Properties

Compound Name[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
PubChem CID55926331
Molecular FormulaC21H30N2O7S
Molecular Weight454.55 g/mol
Exact Mass454.18
IUPAC Name[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccco1)C(=O)OCC(=O)N(C1CCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H30N2O7S/c1-14(2)19(22-20(25)17-8-5-10-29-17)21(26)30-12-18(24)23(15-6-3-4-7-15)16-9-11-31(27,28)13-16/h5,8,10,14-16,19H,3-4,6-7,9,11-13H2,1-2H3,(H,22,25)/t16?,19-/m0/s1
InChIKeyVTLXLPRFRVSATF-CVMIBEPCSA-N
XLogP1.54
TPSA122.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate with MolForge

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Related Compounds

N-[4-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]phenyl]furan-2-carboxamide
CID 55390501
N-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 51472064
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 55316561
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 55926615
[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55943703
[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 55926546
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 7566447
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 55936862
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 7566376
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 55926589
[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate
CID 55390074
[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7664099

Frequently Asked Questions

What is the IUPAC name of [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate?
The IUPAC name of [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate (CID 55926331) is [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate.
What is the SMILES notation for [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate?
The canonical SMILES for [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate is CC(C)[C@H](NC(=O)c1ccco1)C(=O)OCC(=O)N(C1CCCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate?
The InChIKey is VTLXLPRFRVSATF-CVMIBEPCSA-N. The full InChI is InChI=1S/C21H30N2O7S/c1-14(2)19(22-20(25)17-8-5-10-29-17)21(26)30-12-18(24)23(15-6-3-4-7-15)16-9-11-31(27,28)13-16/h5,8,10,14-16,19H,3-4,6-7,9,11-13H2,1-2H3,(H,22,25)/t16?,19-/m0/s1.
What are the key properties of [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate?
[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate has a molecular weight of 454.55 g/mol, XLogP of 1.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate is sourced from PubChem (CID 55926331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).