N-[4-[(4R,5R)-5-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide

C34H32N6O2S — CID 100537983

About N-[4-[(4R,5R)-5-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide

N-[4-[(4R,5R)-5-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide (PubChem CID 100537983) has the molecular formula C34H32N6O2S and a molecular weight of 588.74 g/mol. Its IUPAC name is N-[4-[(4R,5R)-5-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide.

Molecular Properties

• Compound Name: N-[4-[(4R,5R)-5-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide
• PubChem CID: 100537983
• Molecular Formula: C34H32N6O2S
• Molecular Weight: 588.74 g/mol
• Exact Mass: 588.23
• IUPAC Name: N-[4-[(4R,5R)-5-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide
• SMILES: Cc1ccnc(-n2c(C)cc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(NC(=O)COc4ccccc4)cc3)c2C)c1
• InChI: InChI=1S/C34H32N6O2S/c1-22-16-18-36-30(19-22)39-23(2)20-28(24(39)3)33-32(29-11-7-8-17-35-29)38-34(43)40(33)26-14-12-25(13-15-26)37-31(41)21-42-27-9-5-4-6-10-27/h4-20,32-33H,21H2,1-3H3,(H,37,41)(H,38,43)/t32-,33+/m0/s1
• InChIKey: VVZYYRJPIYNAKQ-JHOUSYSJSA-N
• XLogP: 6.39
• TPSA: 84.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.74
LogP ≤ 5	6.39
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 N-[4-[(4R,5R)-5-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide?

The IUPAC name of N-[4-[(4R,5R)-5-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide (CID 100537983) is N-[4-[(4R,5R)-5-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide.

What is the SMILES notation for N-[4-[(4R,5R)-5-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide?

The canonical SMILES for N-[4-[(4R,5R)-5-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide is Cc1ccnc(-n2c(C)cc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(NC(=O)COc4ccccc4)cc3)c2C)c1.

What is the InChIKey of N-[4-[(4R,5R)-5-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide?

The InChIKey is VVZYYRJPIYNAKQ-JHOUSYSJSA-N. The full InChI is InChI=1S/C34H32N6O2S/c1-22-16-18-36-30(19-22)39-23(2)20-28(24(39)3)33-32(29-11-7-8-17-35-29)38-34(43)40(33)26-14-12-25(13-15-26)37-31(41)21-42-27-9-5-4-6-10-27/h4-20,32-33H,21H2,1-3H3,(H,37,41)(H,38,43)/t32-,33+/m0/s1.

What are the key properties of N-[4-[(4R,5R)-5-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide?

N-[4-[(4R,5R)-5-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide has a molecular weight of 588.74 g/mol, XLogP of 6.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4R,5R)-5-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide is sourced from PubChem (CID 100537983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).