N-[4-[(4S,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide

C32H36N6O2S — CID 100541448

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

N-[4-[(4S,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide (PubChem CID 100541448) has the molecular formula C32H36N6O2S and a molecular weight of 568.75 g/mol. Its IUPAC name is N-[4-[(4S,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[4-[(4S,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide
• PubChem CID: 100541448
• Molecular Formula: C32H36N6O2S
• Molecular Weight: 568.75 g/mol
• Exact Mass: 568.26
• IUPAC Name: N-[4-[(4S,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide
• SMILES: COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccncc3)c2C)ccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C32H36N6O2S/c1-20-17-24(21(2)37(20)19-22-12-15-33-16-13-22)29-28(26-9-7-8-14-34-26)36-31(41)38(29)23-10-11-25(27(18-23)40-6)35-30(39)32(3,4)5/h7-18,28-29H,19H2,1-6H3,(H,35,39)(H,36,41)/t28-,29-/m1/s1
• InChIKey: OSVONRWIAMCGEQ-FQLXRVMXSA-N
• XLogP: 6.11
• TPSA: 84.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.75
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4S,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide?

The IUPAC name of N-[4-[(4S,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide (CID 100541448) is N-[4-[(4S,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide.

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

The canonical SMILES for N-[4-[(4S,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide is COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccncc3)c2C)ccc1NC(=O)C(C)(C)C.

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

The InChIKey is OSVONRWIAMCGEQ-FQLXRVMXSA-N. The full InChI is InChI=1S/C32H36N6O2S/c1-20-17-24(21(2)37(20)19-22-12-15-33-16-13-22)29-28(26-9-7-8-14-34-26)36-31(41)38(29)23-10-11-25(27(18-23)40-6)35-30(39)32(3,4)5/h7-18,28-29H,19H2,1-6H3,(H,35,39)(H,36,41)/t28-,29-/m1/s1.

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

N-[4-[(4S,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide has a molecular weight of 568.75 g/mol, XLogP of 6.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4S,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 100541448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).