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

C34H40N6O2S — CID 100716639

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

3-[(4R,5S)-5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide (PubChem CID 100716639) has the molecular formula C34H40N6O2S and a molecular weight of 596.80 g/mol. Its IUPAC name is 3-[(4R,5S)-5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[(4R,5S)-5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide
• PubChem CID: 100716639
• Molecular Formula: C34H40N6O2S
• Molecular Weight: 596.80 g/mol
• Exact Mass: 596.29
• IUPAC Name: 3-[(4R,5S)-5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide
• SMILES: CCN(CC)c1ccc(-n2c(C)cc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCC(=O)Nc3ccccc3OC)c2C)cc1
• InChI: InChI=1S/C34H40N6O2S/c1-6-38(7-2)25-15-17-26(18-16-25)40-23(3)22-27(24(40)4)33-32(29-13-10-11-20-35-29)37-34(43)39(33)21-19-31(41)36-28-12-8-9-14-30(28)42-5/h8-18,20,22,32-33H,6-7,19,21H2,1-5H3,(H,36,41)(H,37,43)/t32-,33-/m0/s1
• InChIKey: JWNUXELSCLSRIP-LQJZCPKCSA-N
• XLogP: 6.35
• TPSA: 74.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.80
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[(4R,5S)-5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide?

The IUPAC name of 3-[(4R,5S)-5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide (CID 100716639) is 3-[(4R,5S)-5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide.

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

The canonical SMILES for 3-[(4R,5S)-5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide is CCN(CC)c1ccc(-n2c(C)cc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCC(=O)Nc3ccccc3OC)c2C)cc1.

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

The InChIKey is JWNUXELSCLSRIP-LQJZCPKCSA-N. The full InChI is InChI=1S/C34H40N6O2S/c1-6-38(7-2)25-15-17-26(18-16-25)40-23(3)22-27(24(40)4)33-32(29-13-10-11-20-35-29)37-34(43)39(33)21-19-31(41)36-28-12-8-9-14-30(28)42-5/h8-18,20,22,32-33H,6-7,19,21H2,1-5H3,(H,36,41)(H,37,43)/t32-,33-/m0/s1.

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

3-[(4R,5S)-5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide has a molecular weight of 596.80 g/mol, XLogP of 6.35, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R,5S)-5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide is sourced from PubChem (CID 100716639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).