[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium

C21H32N3O4S+ — CID 9125160

IUPAC[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
SMILESCNC(=O)c1ccc(C[NH+](C)CC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H31N3O4S/c1-22-21(26)17-9-7-16(8-10-17)13-23(2)14-20(25)24(18-5-3-4-6-18)19-11-12-29(27,28)15-19/h7-10,18-19H,3-6,11-15H2,1-2H3,(H,22,26)/p+1/t19-/m0/s1
InChIKeyVGYSWGARNQFUEP-IBGZPJMESA-O
MW422.57 g/mol
LogP0.02
Rot. Bonds7

About [2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium

[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium (PubChem CID 9125160) has the molecular formula C21H32N3O4S+ and a molecular weight of 422.57 g/mol. Its IUPAC name is [2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium.

Molecular Properties

Compound Name[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
PubChem CID9125160
Molecular FormulaC21H32N3O4S+
Molecular Weight422.57 g/mol
Exact Mass422.21
IUPAC Name[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
SMILESCNC(=O)c1ccc(C[NH+](C)CC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H31N3O4S/c1-22-21(26)17-9-7-16(8-10-17)13-23(2)14-20(25)24(18-5-3-4-6-18)19-11-12-29(27,28)15-19/h7-10,18-19H,3-6,11-15H2,1-2H3,(H,22,26)/p+1/t19-/m0/s1
InChIKeyVGYSWGARNQFUEP-IBGZPJMESA-O
XLogP0.02
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium with MolForge

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Related Compounds

4-[[[2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
CID 9125157
methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium
CID 9125465
2-(4-acetylphenoxy)-N-cyclohexyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 30824688
[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetamidobenzoate
CID 9416038
[2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetamidobenzoate
CID 9416033
[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-aminobenzoate
CID 9045623
N-[1-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]piperidin-4-yl]-4-fluorobenzamide
CID 43061886
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 51482736
N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-ethoxyphenoxy)acetamide
CID 36547224
N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-ethoxyphenoxy)acetamide
CID 36547223
2-(2-benzylanilino)-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 42919595
[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 43031852

Frequently Asked Questions

What is the IUPAC name of [2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
The IUPAC name of [2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium (CID 9125160) is [2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium.
What is the SMILES notation for [2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
The canonical SMILES for [2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium is CNC(=O)c1ccc(C[NH+](C)CC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of [2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
The InChIKey is VGYSWGARNQFUEP-IBGZPJMESA-O. The full InChI is InChI=1S/C21H31N3O4S/c1-22-21(26)17-9-7-16(8-10-17)13-23(2)14-20(25)24(18-5-3-4-6-18)19-11-12-29(27,28)15-19/h7-10,18-19H,3-6,11-15H2,1-2H3,(H,22,26)/p+1/t19-/m0/s1.
What are the key properties of [2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium has a molecular weight of 422.57 g/mol, XLogP of 0.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium is sourced from PubChem (CID 9125160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).