5-[(3R)-dithiolan-3-yl]-N-[2-[4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]but-3-enoylamino]ethyl]pentanamide

C25H38N4O2S2 — CID 173472636

IUPAC5-[(3R)-dithiolan-3-yl]-N-[2-[4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]but-3-enoylamino]ethyl]pentanamide
SMILESO=C(CC=Cc1ccc(CCN2CCCC2)nc1)NCCNC(=O)CCCC[C@@H]1CCSS1
InChIInChI=1S/C25H38N4O2S2/c30-24(8-2-1-7-23-13-19-32-33-23)26-14-15-27-25(31)9-5-6-21-10-11-22(28-20-21)12-18-29-16-3-4-17-29/h5-6,10-11,20,23H,1-4,7-9,12-19H2,(H,26,30)(H,27,31)/t23-/m1/s1
InChIKeyPBWZBLJQDMABMN-HSZRJFAPSA-N
MW490.74 g/mol
LogP4.07
Rot. Bonds14

About 5-[(3R)-dithiolan-3-yl]-N-[2-[4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]but-3-enoylamino]ethyl]pentanamide

5-[(3R)-dithiolan-3-yl]-N-[2-[4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]but-3-enoylamino]ethyl]pentanamide (PubChem CID 173472636) has the molecular formula C25H38N4O2S2 and a molecular weight of 490.74 g/mol. Its IUPAC name is 5-[(3R)-dithiolan-3-yl]-N-[2-[4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]but-3-enoylamino]ethyl]pentanamide.

Molecular Properties

Compound Name5-[(3R)-dithiolan-3-yl]-N-[2-[4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]but-3-enoylamino]ethyl]pentanamide
PubChem CID173472636
Molecular FormulaC25H38N4O2S2
Molecular Weight490.74 g/mol
Exact Mass490.24
IUPAC Name5-[(3R)-dithiolan-3-yl]-N-[2-[4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]but-3-enoylamino]ethyl]pentanamide
SMILESO=C(CC=Cc1ccc(CCN2CCCC2)nc1)NCCNC(=O)CCCC[C@@H]1CCSS1
InChIInChI=1S/C25H38N4O2S2/c30-24(8-2-1-7-23-13-19-32-33-23)26-14-15-27-25(31)9-5-6-21-10-11-22(28-20-21)12-18-29-16-3-4-17-29/h5-6,10-11,20,23H,1-4,7-9,12-19H2,(H,26,30)(H,27,31)/t23-/m1/s1
InChIKeyPBWZBLJQDMABMN-HSZRJFAPSA-N
XLogP4.07
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.74
LogP ≤ 54.07
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'}

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Related Compounds

5-[(3R)-dithiolan-3-yl]-N-[2-[[(E)-4-pyridin-3-ylbut-3-enoyl]amino]ethyl]pentanamide
CID 66558266
5-(dithiolan-3-yl)-N-[2-[(2-hydroxyacetyl)amino]ethyl]pentanamide
CID 87772162
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
N-[2-(benzimidazol-1-yl)ethyl]-5-[(3S)-dithiolan-3-yl]pentanamide
CID 96558071
N-[3-[4-[3-[5-[(3R)-dithiolan-3-yl]pentanoylamino]propyl]piperazin-1-yl]propyl]octadeca-9,12,15-trienamide
CID 91566970
5-(dithiolan-3-yl)-N-[3-(4-methylpyridin-1-ium-1-yl)propyl]pentanamide
CID 88945486
N-[4-(dithiolan-3-yl)butyl]pyrrolidine-1-carboxamide
CID 18358011
N-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 123764895
5-(dithiolan-3-yl)-1-pyrrolidin-1-ylpentan-1-one
CID 18358037
N-[4-(dithiolan-3-yl)butyl]piperidine-1-carboxamide
CID 18358051
5-[(3R)-dithiolan-3-yl]-N-[(1-methylpyrrol-2-yl)methyl]pentanamide
CID 95990301
5-[(3S)-dithiolan-3-yl]-N-[(1-methylpyrrol-2-yl)methyl]pentanamide
CID 95990302

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-dithiolan-3-yl]-N-[2-[4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]but-3-enoylamino]ethyl]pentanamide?
The IUPAC name of 5-[(3R)-dithiolan-3-yl]-N-[2-[4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]but-3-enoylamino]ethyl]pentanamide (CID 173472636) is 5-[(3R)-dithiolan-3-yl]-N-[2-[4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]but-3-enoylamino]ethyl]pentanamide.
What is the SMILES notation for 5-[(3R)-dithiolan-3-yl]-N-[2-[4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]but-3-enoylamino]ethyl]pentanamide?
The canonical SMILES for 5-[(3R)-dithiolan-3-yl]-N-[2-[4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]but-3-enoylamino]ethyl]pentanamide is O=C(CC=Cc1ccc(CCN2CCCC2)nc1)NCCNC(=O)CCCC[C@@H]1CCSS1.
What is the InChIKey of 5-[(3R)-dithiolan-3-yl]-N-[2-[4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]but-3-enoylamino]ethyl]pentanamide?
The InChIKey is PBWZBLJQDMABMN-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H38N4O2S2/c30-24(8-2-1-7-23-13-19-32-33-23)26-14-15-27-25(31)9-5-6-21-10-11-22(28-20-21)12-18-29-16-3-4-17-29/h5-6,10-11,20,23H,1-4,7-9,12-19H2,(H,26,30)(H,27,31)/t23-/m1/s1.
What are the key properties of 5-[(3R)-dithiolan-3-yl]-N-[2-[4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]but-3-enoylamino]ethyl]pentanamide?
5-[(3R)-dithiolan-3-yl]-N-[2-[4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]but-3-enoylamino]ethyl]pentanamide has a molecular weight of 490.74 g/mol, XLogP of 4.07, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-dithiolan-3-yl]-N-[2-[4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]but-3-enoylamino]ethyl]pentanamide is sourced from PubChem (CID 173472636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).