3-[[4-(3-acetamidopropylcarbamoyl)-2-[3-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethyl-(3-sulfopropyl)azanium

C38H73N6O8S3+ — CID 118198986

IUPAC3-[[4-(3-acetamidopropylcarbamoyl)-2-[3-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethyl-(3-sulfopropyl)azanium
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)NCCCNC(=O)CCCCC1CCSS1)C(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O)C(=O)NCCCNC(C)=O
InChIInChI=1S/C38H72N6O8S3/c1-9-37(5,34(48)42-22-12-19-39-30(2)45)29-38(6,35(49)43-23-14-24-44(7,8)25-15-27-55(50,51)52)28-36(3,4)33(47)41-21-13-20-40-32(46)17-11-10-16-31-18-26-53-54-31/h31H,9-29H2,1-8H3,(H5-,39,40,41,42,43,45,46,47,48,49,50,51,52)/p+1
InChIKeyQYIAGPAZUOUCJV-UHFFFAOYSA-O
MW838.24 g/mol
LogP4.05
Rot. Bonds29

About 3-[[4-(3-acetamidopropylcarbamoyl)-2-[3-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethyl-(3-sulfopropyl)azanium

3-[[4-(3-acetamidopropylcarbamoyl)-2-[3-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethyl-(3-sulfopropyl)azanium (PubChem CID 118198986) has the molecular formula C38H73N6O8S3+ and a molecular weight of 838.24 g/mol. Its IUPAC name is 3-[[4-(3-acetamidopropylcarbamoyl)-2-[3-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethyl-(3-sulfopropyl)azanium.

Molecular Properties

Compound Name3-[[4-(3-acetamidopropylcarbamoyl)-2-[3-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethyl-(3-sulfopropyl)azanium
PubChem CID118198986
Molecular FormulaC38H73N6O8S3+
Molecular Weight838.24 g/mol
Exact Mass837.46
IUPAC Name3-[[4-(3-acetamidopropylcarbamoyl)-2-[3-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethyl-(3-sulfopropyl)azanium
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)NCCCNC(=O)CCCCC1CCSS1)C(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O)C(=O)NCCCNC(C)=O
InChIInChI=1S/C38H72N6O8S3/c1-9-37(5,34(48)42-22-12-19-39-30(2)45)29-38(6,35(49)43-23-14-24-44(7,8)25-15-27-55(50,51)52)28-36(3,4)33(47)41-21-13-20-40-32(46)17-11-10-16-31-18-26-53-54-31/h31H,9-29H2,1-8H3,(H5-,39,40,41,42,43,45,46,47,48,49,50,51,52)/p+1
InChIKeyQYIAGPAZUOUCJV-UHFFFAOYSA-O
XLogP4.05
TPSA199.87 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds29
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.24
LogP ≤ 54.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[[4-(3-acetamidopropylcarbamoyl)-2-[3-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethyl-(3-sulfopropyl)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[5-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]amino]propyl-dimethyl-(3-sulfopropyl)azanium
CID 118198979
3-[3-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[3-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate
CID 123524687
3-[3-[[4-[2-(2-aminoethoxy)ethylcarbamoyl]-2-[3-[3-[6,8-bis(sulfanyl)octanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate;3-[3-[[4-(3-aminopropylcarbamoyl)-2-[3-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate;ethanamine;methanamine;propane
CID 160590849
3-[5-(dithiolan-3-yl)pentanoylamino]propane-1-sulfonic acid
CID 91864609
dimethyl-[3-(pentadecanoylamino)propyl]-(3-sulfopropyl)azanium
CID 101277874
9-(dithiolan-3-yl)-N-[3-(2-methylprop-2-enoylamino)propyl]nonanamide
CID 118143890
5-[(3S)-dithiolan-3-yl]-N-(3-hydroxypropyl)pentanamide
CID 96544742
5-(dithiolan-3-yl)-N-[2-[(2-hydroxyacetyl)amino]ethyl]pentanamide
CID 87772162
N-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 123764895
(E)-4-[2-[5-(dithiolan-3-yl)pentanoylamino]ethylamino]-2-methyl-4-oxobut-2-enoic acid
CID 44609293
5-(dithiolan-3-yl)-N-[3-(4-methylpyridin-1-ium-1-yl)propyl]pentanamide
CID 88945486
N-[3-[4-[3-[5-[(3R)-dithiolan-3-yl]pentanoylamino]propyl]piperazin-1-yl]propyl]octadeca-9,12,15-trienamide
CID 91566970

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-acetamidopropylcarbamoyl)-2-[3-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethyl-(3-sulfopropyl)azanium?
The IUPAC name of 3-[[4-(3-acetamidopropylcarbamoyl)-2-[3-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethyl-(3-sulfopropyl)azanium (CID 118198986) is 3-[[4-(3-acetamidopropylcarbamoyl)-2-[3-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethyl-(3-sulfopropyl)azanium.
What is the SMILES notation for 3-[[4-(3-acetamidopropylcarbamoyl)-2-[3-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethyl-(3-sulfopropyl)azanium?
The canonical SMILES for 3-[[4-(3-acetamidopropylcarbamoyl)-2-[3-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethyl-(3-sulfopropyl)azanium is CCC(C)(CC(C)(CC(C)(C)C(=O)NCCCNC(=O)CCCCC1CCSS1)C(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O)C(=O)NCCCNC(C)=O.
What is the InChIKey of 3-[[4-(3-acetamidopropylcarbamoyl)-2-[3-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethyl-(3-sulfopropyl)azanium?
The InChIKey is QYIAGPAZUOUCJV-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H72N6O8S3/c1-9-37(5,34(48)42-22-12-19-39-30(2)45)29-38(6,35(49)43-23-14-24-44(7,8)25-15-27-55(50,51)52)28-36(3,4)33(47)41-21-13-20-40-32(46)17-11-10-16-31-18-26-53-54-31/h31H,9-29H2,1-8H3,(H5-,39,40,41,42,43,45,46,47,48,49,50,51,52)/p+1.
What are the key properties of 3-[[4-(3-acetamidopropylcarbamoyl)-2-[3-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethyl-(3-sulfopropyl)azanium?
3-[[4-(3-acetamidopropylcarbamoyl)-2-[3-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethyl-(3-sulfopropyl)azanium has a molecular weight of 838.24 g/mol, XLogP of 4.05, 29 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-acetamidopropylcarbamoyl)-2-[3-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethyl-(3-sulfopropyl)azanium is sourced from PubChem (CID 118198986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).