6-(2-aminoethylcarbamoyl)-8-(benzenecarbonothioylsulfanyl)-4-cyano-4,5,5,6,8-pentamethylnonanoic acid

C25H37N3O3S2 — CID 146507503

IUPAC6-(2-aminoethylcarbamoyl)-8-(benzenecarbonothioylsulfanyl)-4-cyano-4,5,5,6,8-pentamethylnonanoic acid
SMILESCC(C)(CC(C)(C(=O)NCCN)C(C)(C)C(C)(C#N)CCC(=O)O)SC(=S)c1ccccc1
InChIInChI=1S/C25H37N3O3S2/c1-22(2,33-20(32)18-10-8-7-9-11-18)16-25(6,21(31)28-15-14-26)23(3,4)24(5,17-27)13-12-19(29)30/h7-11H,12-16,26H2,1-6H3,(H,28,31)(H,29,30)
InChIKeyWSXKJEDAEUFEGB-UHFFFAOYSA-N
MW491.72 g/mol
LogP4.77
Rot. Bonds12

About 6-(2-aminoethylcarbamoyl)-8-(benzenecarbonothioylsulfanyl)-4-cyano-4,5,5,6,8-pentamethylnonanoic acid

6-(2-aminoethylcarbamoyl)-8-(benzenecarbonothioylsulfanyl)-4-cyano-4,5,5,6,8-pentamethylnonanoic acid (PubChem CID 146507503) has the molecular formula C25H37N3O3S2 and a molecular weight of 491.72 g/mol. Its IUPAC name is 6-(2-aminoethylcarbamoyl)-8-(benzenecarbonothioylsulfanyl)-4-cyano-4,5,5,6,8-pentamethylnonanoic acid.

Molecular Properties

Compound Name6-(2-aminoethylcarbamoyl)-8-(benzenecarbonothioylsulfanyl)-4-cyano-4,5,5,6,8-pentamethylnonanoic acid
PubChem CID146507503
Molecular FormulaC25H37N3O3S2
Molecular Weight491.72 g/mol
Exact Mass491.23
IUPAC Name6-(2-aminoethylcarbamoyl)-8-(benzenecarbonothioylsulfanyl)-4-cyano-4,5,5,6,8-pentamethylnonanoic acid
SMILESCC(C)(CC(C)(C(=O)NCCN)C(C)(C)C(C)(C#N)CCC(=O)O)SC(=S)c1ccccc1
InChIInChI=1S/C25H37N3O3S2/c1-22(2,33-20(32)18-10-8-7-9-11-18)16-25(6,21(31)28-15-14-26)23(3,4)24(5,17-27)13-12-19(29)30/h7-11H,12-16,26H2,1-6H3,(H,28,31)(H,29,30)
InChIKeyWSXKJEDAEUFEGB-UHFFFAOYSA-N
XLogP4.77
TPSA116.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.72
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-(2-aminoethylcarbamoyl)-8-(benzenecarbonothioylsulfanyl)-4-cyano-4,5,5,6,8-pentamethylnonanoic acid with MolForge

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Related Compounds

7-(3-aminopropylamino)-6-(benzenecarbonothioylsulfanyl)-4-cyano-4,6-dimethyl-7-oxoheptanoic acid
CID 88552255
7-(benzenecarbonothioylsulfanylmethyl)-4-cyano-5-(2-methoxyethoxycarbonyl)-4,5,7-trimethyl-8-oxo-8-[2-(trifluoromethylsulfonylsulfamoyl)ethoxy]octanoic acid
CID 155765052
2-[28-(benzenecarbonothioylsulfanyl)-2-[6-carboxy-4-cyano-2,4-dimethyl-2-[2-(trimethylazaniumyl)ethoxycarbonyl]hexyl]-2,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecamethyl-29-oxo-29-[2-(trimethylazaniumyl)ethoxy]-4,6,8,10,12,14,16,18,20,22,24,26-dodecakis[2-(trimethylazaniumyl)ethoxycarbonyl]nonacosanoyl]oxyethyl-trimethylazanium
CID 132838605
2-cyanopentan-2-yl benzenecarbodithioate;ethane;formic acid
CID 144844918
4-(benzenecarbonoselenoylselanyl)-4-cyanopentanoic acid
CID 102498527
N-(2-aminoethyl)benzamide;ethane
CID 143976252
[3-(benzenecarbonothioylsulfanyl)-3-cyanobutyl] formate
CID 177090643
4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoic acid;4-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid;4-(2-methylprop-2-enoyloxy)benzoic acid
CID 161198128
4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoic acid;[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate
CID 161206810
N-(2-aminoethyl)-2,2-dimethyl-5-phenylpentanamide
CID 119382289
12-(benzenecarbonothioylsulfanyl)-4-cyano-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-13-(2-hydroxypropylamino)-4,7,7,10,10,12-hexamethyl-13-oxo-9-(propan-2-ylcarbamoyl)tridecanoic acid
CID 153283184
4-(benzenecarbonothioylsulfanyl)pentanoic acid
CID 150724433

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminoethylcarbamoyl)-8-(benzenecarbonothioylsulfanyl)-4-cyano-4,5,5,6,8-pentamethylnonanoic acid?
The IUPAC name of 6-(2-aminoethylcarbamoyl)-8-(benzenecarbonothioylsulfanyl)-4-cyano-4,5,5,6,8-pentamethylnonanoic acid (CID 146507503) is 6-(2-aminoethylcarbamoyl)-8-(benzenecarbonothioylsulfanyl)-4-cyano-4,5,5,6,8-pentamethylnonanoic acid.
What is the SMILES notation for 6-(2-aminoethylcarbamoyl)-8-(benzenecarbonothioylsulfanyl)-4-cyano-4,5,5,6,8-pentamethylnonanoic acid?
The canonical SMILES for 6-(2-aminoethylcarbamoyl)-8-(benzenecarbonothioylsulfanyl)-4-cyano-4,5,5,6,8-pentamethylnonanoic acid is CC(C)(CC(C)(C(=O)NCCN)C(C)(C)C(C)(C#N)CCC(=O)O)SC(=S)c1ccccc1.
What is the InChIKey of 6-(2-aminoethylcarbamoyl)-8-(benzenecarbonothioylsulfanyl)-4-cyano-4,5,5,6,8-pentamethylnonanoic acid?
The InChIKey is WSXKJEDAEUFEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O3S2/c1-22(2,33-20(32)18-10-8-7-9-11-18)16-25(6,21(31)28-15-14-26)23(3,4)24(5,17-27)13-12-19(29)30/h7-11H,12-16,26H2,1-6H3,(H,28,31)(H,29,30).
What are the key properties of 6-(2-aminoethylcarbamoyl)-8-(benzenecarbonothioylsulfanyl)-4-cyano-4,5,5,6,8-pentamethylnonanoic acid?
6-(2-aminoethylcarbamoyl)-8-(benzenecarbonothioylsulfanyl)-4-cyano-4,5,5,6,8-pentamethylnonanoic acid has a molecular weight of 491.72 g/mol, XLogP of 4.77, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminoethylcarbamoyl)-8-(benzenecarbonothioylsulfanyl)-4-cyano-4,5,5,6,8-pentamethylnonanoic acid is sourced from PubChem (CID 146507503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).