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

C29H30N6O2S — CID 100714650

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

3-[(4S,5R)-5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide (PubChem CID 100714650) 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-2-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-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide
• PubChem CID: 100714650
• Molecular Formula: C29H30N6O2S
• Molecular Weight: 526.67 g/mol
• Exact Mass: 526.22
• IUPAC Name: 3-[(4S,5R)-5-(2,5-dimethyl-1-pyridin-2-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(-c2ccccn2)c1C
• InChI: InChI=1S/C29H30N6O2S/c1-19-18-21(20(2)35(19)25-13-7-9-16-31-25)28-27(23-11-6-8-15-30-23)33-29(38)34(28)17-14-26(36)32-22-10-4-5-12-24(22)37-3/h4-13,15-16,18,27-28H,14,17H2,1-3H3,(H,32,36)(H,33,38)/t27-,28-/m1/s1
• InChIKey: NFQHRWZFNDQXGC-VSGBNLITSA-N
• XLogP: 4.89
• TPSA: 84.31 Ų
• 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': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4S,5R)-5-(2,5-dimethyl-1-pyridin-2-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-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide (CID 100714650) is 3-[(4S,5R)-5-(2,5-dimethyl-1-pyridin-2-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-2-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-2-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(-c2ccccn2)c1C.

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

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

3-[(4S,5R)-5-(2,5-dimethyl-1-pyridin-2-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-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide is sourced from PubChem (CID 100714650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).