3-[(4S,5R)-5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide

About 3-[(4S,5R)-5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide

3-[(4S,5R)-5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide (PubChem CID 100673988) has the molecular formula C31H39N5OS and a molecular weight of 529.75 g/mol. Its IUPAC name is 3-[(4S,5R)-5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide.

Molecular Properties

Compound Name	3-[(4S,5R)-5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide
PubChem CID	100673988
Molecular Formula	C31H39N5OS
Molecular Weight	529.75 g/mol
Exact Mass	529.29
IUPAC Name	3-[(4S,5R)-5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide
SMILES	CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(C2CCCCC2)c1C
InChI	InChI=1S/C31H39N5OS/c1-4-23-12-8-9-15-26(23)33-28(37)17-19-35-30(29(34-31(35)38)27-16-10-11-18-32-27)25-20-21(2)36(22(25)3)24-13-6-5-7-14-24/h8-12,15-16,18,20,24,29-30H,4-7,13-14,17,19H2,1-3H3,(H,33,37)(H,34,38)/t29-,30-/m1/s1
InChIKey	DKNKJEAXSBBURC-LOYHVIPDSA-N
XLogP	6.57
TPSA	62.19 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.75
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[(4S,5R)-5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide?

The IUPAC name of 3-[(4S,5R)-5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide (CID 100673988) is 3-[(4S,5R)-5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide.

What is the SMILES notation for 3-[(4S,5R)-5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide?

The canonical SMILES for 3-[(4S,5R)-5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide is CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(C2CCCCC2)c1C.

What is the InChIKey of 3-[(4S,5R)-5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide?

The InChIKey is DKNKJEAXSBBURC-LOYHVIPDSA-N. The full InChI is InChI=1S/C31H39N5OS/c1-4-23-12-8-9-15-26(23)33-28(37)17-19-35-30(29(34-31(35)38)27-16-10-11-18-32-27)25-20-21(2)36(22(25)3)24-13-6-5-7-14-24/h8-12,15-16,18,20,24,29-30H,4-7,13-14,17,19H2,1-3H3,(H,33,37)(H,34,38)/t29-,30-/m1/s1.

What are the key properties of 3-[(4S,5R)-5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide?

3-[(4S,5R)-5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide has a molecular weight of 529.75 g/mol, XLogP of 6.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S,5R)-5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide is sourced from PubChem (CID 100673988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).