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'}

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

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

Launch Full Analysis

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).