methyl 3-[3-[(4R,5S)-3-[3-chloro-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate

C32H32ClN5O3S — CID 100552946

About methyl 3-[3-[(4R,5S)-3-[3-chloro-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate

methyl 3-[3-[(4R,5S)-3-[3-chloro-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 100552946) has the molecular formula C32H32ClN5O3S and a molecular weight of 602.16 g/mol. Its IUPAC name is methyl 3-[3-[(4R,5S)-3-[3-chloro-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[3-[(4R,5S)-3-[3-chloro-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
• PubChem CID: 100552946
• Molecular Formula: C32H32ClN5O3S
• Molecular Weight: 602.16 g/mol
• Exact Mass: 601.19
• IUPAC Name: methyl 3-[3-[(4R,5S)-3-[3-chloro-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
• SMILES: COC(=O)c1cccc(-n2c(C)cc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(NC(=O)C(C)C)c(Cl)c3)c2C)c1
• InChI: InChI=1S/C32H32ClN5O3S/c1-18(2)30(39)35-26-13-12-23(17-25(26)33)38-29(28(36-32(38)42)27-11-6-7-14-34-27)24-15-19(3)37(20(24)4)22-10-8-9-21(16-22)31(40)41-5/h6-18,28-29H,1-5H3,(H,35,39)(H,36,42)/t28-,29-/m1/s1
• InChIKey: DHRVVRYOWFFQRZ-FQLXRVMXSA-N
• XLogP: 6.70
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.16
LogP ≤ 5	6.70
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 methyl 3-[3-[(4R,5S)-3-[3-chloro-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate?

The IUPAC name of methyl 3-[3-[(4R,5S)-3-[3-chloro-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 100552946) is methyl 3-[3-[(4R,5S)-3-[3-chloro-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate.

What is the SMILES notation for methyl 3-[3-[(4R,5S)-3-[3-chloro-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate?

The canonical SMILES for methyl 3-[3-[(4R,5S)-3-[3-chloro-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate is COC(=O)c1cccc(-n2c(C)cc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(NC(=O)C(C)C)c(Cl)c3)c2C)c1.

What is the InChIKey of methyl 3-[3-[(4R,5S)-3-[3-chloro-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate?

The InChIKey is DHRVVRYOWFFQRZ-FQLXRVMXSA-N. The full InChI is InChI=1S/C32H32ClN5O3S/c1-18(2)30(39)35-26-13-12-23(17-25(26)33)38-29(28(36-32(38)42)27-11-6-7-14-34-27)24-15-19(3)37(20(24)4)22-10-8-9-21(16-22)31(40)41-5/h6-18,28-29H,1-5H3,(H,35,39)(H,36,42)/t28-,29-/m1/s1.

What are the key properties of methyl 3-[3-[(4R,5S)-3-[3-chloro-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate?

methyl 3-[3-[(4R,5S)-3-[3-chloro-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 602.16 g/mol, XLogP of 6.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[(4R,5S)-3-[3-chloro-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 100552946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).