7-(3-aminopropylamino)-6-(benzenecarbonothioylsulfanyl)-4-cyano-4,6-dimethyl-7-oxoheptanoic acid

C20H27N3O3S2 — CID 88552255

IUPAC7-(3-aminopropylamino)-6-(benzenecarbonothioylsulfanyl)-4-cyano-4,6-dimethyl-7-oxoheptanoic acid
SMILESCC(C#N)(CCC(=O)O)CC(C)(SC(=S)c1ccccc1)C(=O)NCCCN
InChIInChI=1S/C20H27N3O3S2/c1-19(14-22,10-9-16(24)25)13-20(2,18(26)23-12-6-11-21)28-17(27)15-7-4-3-5-8-15/h3-5,7-8H,6,9-13,21H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyPMLBHVRVOKTFQJ-UHFFFAOYSA-N
MW421.59 g/mol
LogP3.10
Rot. Bonds11

About 7-(3-aminopropylamino)-6-(benzenecarbonothioylsulfanyl)-4-cyano-4,6-dimethyl-7-oxoheptanoic acid

7-(3-aminopropylamino)-6-(benzenecarbonothioylsulfanyl)-4-cyano-4,6-dimethyl-7-oxoheptanoic acid (PubChem CID 88552255) has the molecular formula C20H27N3O3S2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 7-(3-aminopropylamino)-6-(benzenecarbonothioylsulfanyl)-4-cyano-4,6-dimethyl-7-oxoheptanoic acid.

Molecular Properties

Compound Name7-(3-aminopropylamino)-6-(benzenecarbonothioylsulfanyl)-4-cyano-4,6-dimethyl-7-oxoheptanoic acid
PubChem CID88552255
Molecular FormulaC20H27N3O3S2
Molecular Weight421.59 g/mol
Exact Mass421.15
IUPAC Name7-(3-aminopropylamino)-6-(benzenecarbonothioylsulfanyl)-4-cyano-4,6-dimethyl-7-oxoheptanoic acid
SMILESCC(C#N)(CCC(=O)O)CC(C)(SC(=S)c1ccccc1)C(=O)NCCCN
InChIInChI=1S/C20H27N3O3S2/c1-19(14-22,10-9-16(24)25)13-20(2,18(26)23-12-6-11-21)28-17(27)15-7-4-3-5-8-15/h3-5,7-8H,6,9-13,21H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyPMLBHVRVOKTFQJ-UHFFFAOYSA-N
XLogP3.10
TPSA116.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-(3-aminopropylamino)-6-(benzenecarbonothioylsulfanyl)-4-cyano-4,6-dimethyl-7-oxoheptanoic acid with MolForge

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Related Compounds

6-(2-aminoethylcarbamoyl)-8-(benzenecarbonothioylsulfanyl)-4-cyano-4,5,5,6,8-pentamethylnonanoic acid
CID 146507503
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
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
7-O-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-[2-(2-hydroxyethyldisulfanyl)ethyl] 2-(benzenecarbonothioylsulfanyl)-4-cyano-2,4-dimethylheptanedioate
CID 139213577
4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoic acid;[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate
CID 161206810
4-(benzenecarbonoselenoylselanyl)-4-cyanopentanoic acid
CID 102498527
2-cyanopentan-2-yl benzenecarbodithioate;ethane;formic acid
CID 144844918
3-[N-(3-aminopropylcarbamoyl)anilino]propanoic acid
CID 62275370
[3-(benzenecarbonothioylsulfanyl)-3-cyanobutyl] formate
CID 177090643
1-O-[[4-[[6-(benzenecarbonothioylsulfanyl)-4-cyano-4-methyl-6-phenylhexanoyl]oxymethyl]triazol-1-yl]methyl] 5-O-hexyl 2-(benzenecarbonothioylsulfanyl)-4-[2-cyano-5-[3-[methoxy(dimethyl)silyl]propylamino]-2-methyl-5-oxopentyl]-2,4-dimethylpentanedioate
CID 59536953
N-(3-aminopropyl)-3-oxo-3-phenylpropanamide
CID 110463344
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]oxan-3-yl]acetamide;N-(2-hydroxypropyl)-2-methylprop-2-enamide;2-(pyridin-2-yldisulfanyl)ethyl 6-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylcarbamoyl]-8-(benzenecarbonothioylsulfanyl)-4-cyano-9-(2-hydroxypropylamino)-4,6,8-trimethyl-9-oxononanoate;2-(pyridin-2-yldisulfanyl)ethyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate
CID 161002249

Frequently Asked Questions

What is the IUPAC name of 7-(3-aminopropylamino)-6-(benzenecarbonothioylsulfanyl)-4-cyano-4,6-dimethyl-7-oxoheptanoic acid?
The IUPAC name of 7-(3-aminopropylamino)-6-(benzenecarbonothioylsulfanyl)-4-cyano-4,6-dimethyl-7-oxoheptanoic acid (CID 88552255) is 7-(3-aminopropylamino)-6-(benzenecarbonothioylsulfanyl)-4-cyano-4,6-dimethyl-7-oxoheptanoic acid.
What is the SMILES notation for 7-(3-aminopropylamino)-6-(benzenecarbonothioylsulfanyl)-4-cyano-4,6-dimethyl-7-oxoheptanoic acid?
The canonical SMILES for 7-(3-aminopropylamino)-6-(benzenecarbonothioylsulfanyl)-4-cyano-4,6-dimethyl-7-oxoheptanoic acid is CC(C#N)(CCC(=O)O)CC(C)(SC(=S)c1ccccc1)C(=O)NCCCN.
What is the InChIKey of 7-(3-aminopropylamino)-6-(benzenecarbonothioylsulfanyl)-4-cyano-4,6-dimethyl-7-oxoheptanoic acid?
The InChIKey is PMLBHVRVOKTFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S2/c1-19(14-22,10-9-16(24)25)13-20(2,18(26)23-12-6-11-21)28-17(27)15-7-4-3-5-8-15/h3-5,7-8H,6,9-13,21H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of 7-(3-aminopropylamino)-6-(benzenecarbonothioylsulfanyl)-4-cyano-4,6-dimethyl-7-oxoheptanoic acid?
7-(3-aminopropylamino)-6-(benzenecarbonothioylsulfanyl)-4-cyano-4,6-dimethyl-7-oxoheptanoic acid has a molecular weight of 421.59 g/mol, XLogP of 3.10, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-aminopropylamino)-6-(benzenecarbonothioylsulfanyl)-4-cyano-4,6-dimethyl-7-oxoheptanoic acid is sourced from PubChem (CID 88552255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).