3-[2,5-dimethyl-3-[(4S,5R)-3-[3-methyl-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]-4-methylbenzoic acid

C32H33N5O3S — CID 100556802

IUPAC3-[2,5-dimethyl-3-[(4S,5R)-3-[3-methyl-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]-4-methylbenzoic acid
SMILESCCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cc(C(=O)O)ccc3C)c2C)cc1C
InChIInChI=1S/C32H33N5O3S/c1-6-28(38)34-25-13-12-23(15-19(25)3)37-30(29(35-32(37)41)26-9-7-8-14-33-26)24-16-20(4)36(21(24)5)27-17-22(31(39)40)11-10-18(27)2/h7-17,29-30H,6H2,1-5H3,(H,34,38)(H,35,41)(H,39,40)/t29-,30-/m0/s1
InChIKeyPHNQBUJQXSEPMQ-KYJUHHDHSA-N
MW567.72 g/mol
LogP6.33
Rot. Bonds7

About 3-[2,5-dimethyl-3-[(4S,5R)-3-[3-methyl-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]-4-methylbenzoic acid

3-[2,5-dimethyl-3-[(4S,5R)-3-[3-methyl-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]-4-methylbenzoic acid (PubChem CID 100556802) has the molecular formula C32H33N5O3S and a molecular weight of 567.72 g/mol. Its IUPAC name is 3-[2,5-dimethyl-3-[(4S,5R)-3-[3-methyl-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[2,5-dimethyl-3-[(4S,5R)-3-[3-methyl-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]-4-methylbenzoic acid
PubChem CID100556802
Molecular FormulaC32H33N5O3S
Molecular Weight567.72 g/mol
Exact Mass567.23
IUPAC Name3-[2,5-dimethyl-3-[(4S,5R)-3-[3-methyl-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]-4-methylbenzoic acid
SMILESCCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cc(C(=O)O)ccc3C)c2C)cc1C
InChIInChI=1S/C32H33N5O3S/c1-6-28(38)34-25-13-12-23(15-19(25)3)37-30(29(35-32(37)41)26-9-7-8-14-33-26)24-16-20(4)36(21(24)5)27-17-22(31(39)40)11-10-18(27)2/h7-17,29-30H,6H2,1-5H3,(H,34,38)(H,35,41)(H,39,40)/t29-,30-/m0/s1
InChIKeyPHNQBUJQXSEPMQ-KYJUHHDHSA-N
XLogP6.33
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.72
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(4R,5R)-5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide
CID 100556781
N-[4-[5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide
CID 133242765
N-[4-[(4S,5S)-5-[1-(2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide
CID 100555991
N-[4-[(4S,5R)-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide
CID 100555661
N-[4-[(4R,5S)-5-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide
CID 100555522
N-[4-[(4S,5R)-5-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide
CID 100555508
3-[3-[(4R,5S)-3-(4-fluoro-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid
CID 100501398
3-[3-[3-(4-ethylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid
CID 133158625
3-[3-[(4S,5S)-3-(4-fluoro-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid
CID 100501408
3-[3-[(4S,5S)-3-(4-bromo-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid
CID 100507528
N-[4-[(4R,5S)-5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide
CID 100556494
N-[4-[(4S,5S)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide
CID 100554365

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-dimethyl-3-[(4S,5R)-3-[3-methyl-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]-4-methylbenzoic acid?
The IUPAC name of 3-[2,5-dimethyl-3-[(4S,5R)-3-[3-methyl-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]-4-methylbenzoic acid (CID 100556802) is 3-[2,5-dimethyl-3-[(4S,5R)-3-[3-methyl-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[2,5-dimethyl-3-[(4S,5R)-3-[3-methyl-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]-4-methylbenzoic acid?
The canonical SMILES for 3-[2,5-dimethyl-3-[(4S,5R)-3-[3-methyl-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]-4-methylbenzoic acid is CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cc(C(=O)O)ccc3C)c2C)cc1C.
What is the InChIKey of 3-[2,5-dimethyl-3-[(4S,5R)-3-[3-methyl-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]-4-methylbenzoic acid?
The InChIKey is PHNQBUJQXSEPMQ-KYJUHHDHSA-N. The full InChI is InChI=1S/C32H33N5O3S/c1-6-28(38)34-25-13-12-23(15-19(25)3)37-30(29(35-32(37)41)26-9-7-8-14-33-26)24-16-20(4)36(21(24)5)27-17-22(31(39)40)11-10-18(27)2/h7-17,29-30H,6H2,1-5H3,(H,34,38)(H,35,41)(H,39,40)/t29-,30-/m0/s1.
What are the key properties of 3-[2,5-dimethyl-3-[(4S,5R)-3-[3-methyl-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]-4-methylbenzoic acid?
3-[2,5-dimethyl-3-[(4S,5R)-3-[3-methyl-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]-4-methylbenzoic acid has a molecular weight of 567.72 g/mol, XLogP of 6.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-dimethyl-3-[(4S,5R)-3-[3-methyl-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]-4-methylbenzoic acid is sourced from PubChem (CID 100556802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).