3-[(4S,5R)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide

About 3-[(4S,5R)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide

3-[(4S,5R)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide (PubChem CID 100714679) has the molecular formula C29H30N6O2S and a molecular weight of 526.67 g/mol. Its IUPAC name is 3-[(4S,5R)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide.

Molecular Properties

Compound Name	3-[(4S,5R)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide
PubChem CID	100714679
Molecular Formula	C29H30N6O2S
Molecular Weight	526.67 g/mol
Exact Mass	526.22
IUPAC Name	3-[(4S,5R)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide
SMILES	COc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(-c2cccnc2)c1C
InChI	InChI=1S/C29H30N6O2S/c1-19-17-22(20(2)35(19)21-9-8-14-30-18-21)28-27(24-11-6-7-15-31-24)33-29(38)34(28)16-13-26(36)32-23-10-4-5-12-25(23)37-3/h4-12,14-15,17-18,27-28H,13,16H2,1-3H3,(H,32,36)(H,33,38)/t27-,28-/m1/s1
InChIKey	ZBUKWZUFBKRDEM-VSGBNLITSA-N
XLogP	4.89
TPSA	84.31 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.67
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide?

The IUPAC name of 3-[(4S,5R)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide (CID 100714679) is 3-[(4S,5R)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide.

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

The canonical SMILES for 3-[(4S,5R)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide is COc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(-c2cccnc2)c1C.

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

The InChIKey is ZBUKWZUFBKRDEM-VSGBNLITSA-N. The full InChI is InChI=1S/C29H30N6O2S/c1-19-17-22(20(2)35(19)21-9-8-14-30-18-21)28-27(24-11-6-7-15-31-24)33-29(38)34(28)16-13-26(36)32-23-10-4-5-12-25(23)37-3/h4-12,14-15,17-18,27-28H,13,16H2,1-3H3,(H,32,36)(H,33,38)/t27-,28-/m1/s1.

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

3-[(4S,5R)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide has a molecular weight of 526.67 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S,5R)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide is sourced from PubChem (CID 100714679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).