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

C32H33N5O4S — CID 100565684

IUPACmethyl 3-[3-[(4R,5S)-3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-c3cccc(C(=O)OC)c3)c2C)cc1OC
InChIInChI=1S/C32H33N5O4S/c1-6-28(38)34-25-14-13-23(18-27(25)40-4)37-30(29(35-32(37)42)26-12-7-8-15-33-26)24-16-19(2)36(20(24)3)22-11-9-10-21(17-22)31(39)41-5/h7-18,29-30H,6H2,1-5H3,(H,34,38)(H,35,42)/t29-,30-/m1/s1
InChIKeyXKSMFRQPQCDMTI-LOYHVIPDSA-N
MW583.71 g/mol
LogP5.81
Rot. Bonds8

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

methyl 3-[3-[(4R,5S)-3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 100565684) has the molecular formula C32H33N5O4S and a molecular weight of 583.71 g/mol. Its IUPAC name is methyl 3-[3-[(4R,5S)-3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-[(4R,5S)-3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
PubChem CID100565684
Molecular FormulaC32H33N5O4S
Molecular Weight583.71 g/mol
Exact Mass583.23
IUPAC Namemethyl 3-[3-[(4R,5S)-3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-c3cccc(C(=O)OC)c3)c2C)cc1OC
InChIInChI=1S/C32H33N5O4S/c1-6-28(38)34-25-14-13-23(18-27(25)40-4)37-30(29(35-32(37)42)26-12-7-8-15-33-26)24-16-19(2)36(20(24)3)22-11-9-10-21(17-22)31(39)41-5/h7-18,29-30H,6H2,1-5H3,(H,34,38)(H,35,42)/t29-,30-/m1/s1
InChIKeyXKSMFRQPQCDMTI-LOYHVIPDSA-N
XLogP5.81
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.71
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 3-[3-[(4R,5S)-3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate with MolForge

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Related Compounds

methyl 4-[3-[3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 133243054
methyl 4-[3-[(4R,5R)-3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 100565755
methyl 3-[3-[(4S,5R)-3-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 100546733
methyl 3-[3-[3-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 133242537
N-[4-[(4S,5S)-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide
CID 100562032
N-[4-[(4R,5R)-5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide
CID 100560645
methyl 2-[3-[3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 133243053
N-[4-[(4S,5R)-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide
CID 100561790
methyl 3-[2,5-dimethyl-3-[3-(4-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 133157954
N-[4-[(4S,5S)-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide
CID 100563328
N-[4-[(4S,5S)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide
CID 100556070
methyl 3-[3-[3-(4-fluorophenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 133182317

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(4R,5S)-3-[3-methoxy-4-(propanoylamino)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-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 100565684) is methyl 3-[3-[(4R,5S)-3-[3-methoxy-4-(propanoylamino)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-methoxy-4-(propanoylamino)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-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate is CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-c3cccc(C(=O)OC)c3)c2C)cc1OC.
What is the InChIKey of methyl 3-[3-[(4R,5S)-3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate?
The InChIKey is XKSMFRQPQCDMTI-LOYHVIPDSA-N. The full InChI is InChI=1S/C32H33N5O4S/c1-6-28(38)34-25-14-13-23(18-27(25)40-4)37-30(29(35-32(37)42)26-12-7-8-15-33-26)24-16-19(2)36(20(24)3)22-11-9-10-21(17-22)31(39)41-5/h7-18,29-30H,6H2,1-5H3,(H,34,38)(H,35,42)/t29-,30-/m1/s1.
What are the key properties of methyl 3-[3-[(4R,5S)-3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate?
methyl 3-[3-[(4R,5S)-3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 583.71 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(4R,5S)-3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 100565684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).