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

C31H31N5O4S — CID 100716913

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

3-[(4S,5R)-5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide (PubChem CID 100716913) has the molecular formula C31H31N5O4S and a molecular weight of 569.69 g/mol. Its IUPAC name is 3-[(4S,5R)-5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[(4S,5R)-5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide
• PubChem CID: 100716913
• Molecular Formula: C31H31N5O4S
• Molecular Weight: 569.69 g/mol
• Exact Mass: 569.21
• IUPAC Name: 3-[(4S,5R)-5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-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(-c2ccc3c(c2)OCO3)c1C
• InChI: InChI=1S/C31H31N5O4S/c1-19-16-22(20(2)36(19)21-11-12-26-27(17-21)40-18-39-26)30-29(24-9-6-7-14-32-24)34-31(41)35(30)15-13-28(37)33-23-8-4-5-10-25(23)38-3/h4-12,14,16-17,29-30H,13,15,18H2,1-3H3,(H,33,37)(H,34,41)/t29-,30-/m1/s1
• InChIKey: VWRWXJCFILYHLB-LOYHVIPDSA-N
• XLogP: 5.23
• TPSA: 89.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.69
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide?

The IUPAC name of 3-[(4S,5R)-5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide (CID 100716913) is 3-[(4S,5R)-5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide.

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

The canonical SMILES for 3-[(4S,5R)-5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-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(-c2ccc3c(c2)OCO3)c1C.

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

The InChIKey is VWRWXJCFILYHLB-LOYHVIPDSA-N. The full InChI is InChI=1S/C31H31N5O4S/c1-19-16-22(20(2)36(19)21-11-12-26-27(17-21)40-18-39-26)30-29(24-9-6-7-14-32-24)34-31(41)35(30)15-13-28(37)33-23-8-4-5-10-25(23)38-3/h4-12,14,16-17,29-30H,13,15,18H2,1-3H3,(H,33,37)(H,34,41)/t29-,30-/m1/s1.

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

3-[(4S,5R)-5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide has a molecular weight of 569.69 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S,5R)-5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide is sourced from PubChem (CID 100716913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).