N-[3-[4-[3-[5-[(3R)-dithiolan-3-yl]pentanoylamino]propyl]piperazin-1-yl]propyl]octadeca-9,12,15-trienamide

C36H64N4O2S2 — CID 91566970

IUPACN-[3-[4-[3-[5-[(3R)-dithiolan-3-yl]pentanoylamino]propyl]piperazin-1-yl]propyl]octadeca-9,12,15-trienamide
SMILESCCC=CCC=CCC=CCCCCCCCC(=O)NCCCN1CCN(CCCNC(=O)CCCC[C@@H]2CCSS2)CC1
InChIInChI=1S/C36H64N4O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-35(41)37-25-19-27-39-29-31-40(32-30-39)28-20-26-38-36(42)23-18-17-21-34-24-33-43-44-34/h3-4,6-7,9-10,34H,2,5,8,11-33H2,1H3,(H,37,41)(H,38,42)/t34-/m1/s1
InChIKeyKHORNEFDMDGGPD-UUWRZZSWSA-N
MW649.07 g/mol
LogP7.92
Rot. Bonds26

About N-[3-[4-[3-[5-[(3R)-dithiolan-3-yl]pentanoylamino]propyl]piperazin-1-yl]propyl]octadeca-9,12,15-trienamide

N-[3-[4-[3-[5-[(3R)-dithiolan-3-yl]pentanoylamino]propyl]piperazin-1-yl]propyl]octadeca-9,12,15-trienamide (PubChem CID 91566970) has the molecular formula C36H64N4O2S2 and a molecular weight of 649.07 g/mol. Its IUPAC name is N-[3-[4-[3-[5-[(3R)-dithiolan-3-yl]pentanoylamino]propyl]piperazin-1-yl]propyl]octadeca-9,12,15-trienamide.

Molecular Properties

Compound NameN-[3-[4-[3-[5-[(3R)-dithiolan-3-yl]pentanoylamino]propyl]piperazin-1-yl]propyl]octadeca-9,12,15-trienamide
PubChem CID91566970
Molecular FormulaC36H64N4O2S2
Molecular Weight649.07 g/mol
Exact Mass648.45
IUPAC NameN-[3-[4-[3-[5-[(3R)-dithiolan-3-yl]pentanoylamino]propyl]piperazin-1-yl]propyl]octadeca-9,12,15-trienamide
SMILESCCC=CCC=CCC=CCCCCCCCC(=O)NCCCN1CCN(CCCNC(=O)CCCC[C@@H]2CCSS2)CC1
InChIInChI=1S/C36H64N4O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-35(41)37-25-19-27-39-29-31-40(32-30-39)28-20-26-38-36(42)23-18-17-21-34-24-33-43-44-34/h3-4,6-7,9-10,34H,2,5,8,11-33H2,1H3,(H,37,41)(H,38,42)/t34-/m1/s1
InChIKeyKHORNEFDMDGGPD-UUWRZZSWSA-N
XLogP7.92
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.07
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-[4-[3-[5-[(3R)-dithiolan-3-yl]pentanoylamino]propyl]piperazin-1-yl]propyl]octadeca-9,12,15-trienamide 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

N-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 123764895
(5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide
CID 140612582
5-[(3S)-dithiolan-3-yl]-N-(3-hydroxypropyl)pentanamide
CID 96544742
tert-butyl 2-[4-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 102460383
3-[5-(dithiolan-3-yl)pentanoylamino]propane-1-sulfonic acid
CID 91864609
9-(dithiolan-3-yl)-N-[3-(2-methylprop-2-enoylamino)propyl]nonanamide
CID 118143890
5-(dithiolan-3-yl)-N-[2-[(2-hydroxyacetyl)amino]ethyl]pentanamide
CID 87772162
N-[3-[4-[3-(octadecanoylamino)propyl]piperazin-1-yl]propyl]octadecanamide
CID 54494521
(5E,8E,11E,14E,17E)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]icosa-5,8,11,14,17-pentaenamide
CID 10295188
(9Z,12Z,15Z)-N-[3-(dimethylamino)propyl]octadeca-9,12,15-trienamide
CID 155472776
(5Z,8Z,11Z,14Z,17Z)-N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
CID 53374375
4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]piperazine-1-carboxamide
CID 122490706

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[3-[5-[(3R)-dithiolan-3-yl]pentanoylamino]propyl]piperazin-1-yl]propyl]octadeca-9,12,15-trienamide?
The IUPAC name of N-[3-[4-[3-[5-[(3R)-dithiolan-3-yl]pentanoylamino]propyl]piperazin-1-yl]propyl]octadeca-9,12,15-trienamide (CID 91566970) is N-[3-[4-[3-[5-[(3R)-dithiolan-3-yl]pentanoylamino]propyl]piperazin-1-yl]propyl]octadeca-9,12,15-trienamide.
What is the SMILES notation for N-[3-[4-[3-[5-[(3R)-dithiolan-3-yl]pentanoylamino]propyl]piperazin-1-yl]propyl]octadeca-9,12,15-trienamide?
The canonical SMILES for N-[3-[4-[3-[5-[(3R)-dithiolan-3-yl]pentanoylamino]propyl]piperazin-1-yl]propyl]octadeca-9,12,15-trienamide is CCC=CCC=CCC=CCCCCCCCC(=O)NCCCN1CCN(CCCNC(=O)CCCC[C@@H]2CCSS2)CC1.
What is the InChIKey of N-[3-[4-[3-[5-[(3R)-dithiolan-3-yl]pentanoylamino]propyl]piperazin-1-yl]propyl]octadeca-9,12,15-trienamide?
The InChIKey is KHORNEFDMDGGPD-UUWRZZSWSA-N. The full InChI is InChI=1S/C36H64N4O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-35(41)37-25-19-27-39-29-31-40(32-30-39)28-20-26-38-36(42)23-18-17-21-34-24-33-43-44-34/h3-4,6-7,9-10,34H,2,5,8,11-33H2,1H3,(H,37,41)(H,38,42)/t34-/m1/s1.
What are the key properties of N-[3-[4-[3-[5-[(3R)-dithiolan-3-yl]pentanoylamino]propyl]piperazin-1-yl]propyl]octadeca-9,12,15-trienamide?
N-[3-[4-[3-[5-[(3R)-dithiolan-3-yl]pentanoylamino]propyl]piperazin-1-yl]propyl]octadeca-9,12,15-trienamide has a molecular weight of 649.07 g/mol, XLogP of 7.92, 26 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[3-[5-[(3R)-dithiolan-3-yl]pentanoylamino]propyl]piperazin-1-yl]propyl]octadeca-9,12,15-trienamide is sourced from PubChem (CID 91566970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).