3-[3-[(4S,5R)-3-[3-(2-ethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid

C33H35N5O3S — CID 100676025

IUPAC3-[3-[(4S,5R)-3-[3-(2-ethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid
SMILESCCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(-c2cc(C(=O)O)ccc2C)c1C
InChIInChI=1S/C33H35N5O3S/c1-5-23-10-6-7-11-26(23)35-29(39)15-17-37-31(30(36-33(37)42)27-12-8-9-16-34-27)25-18-21(3)38(22(25)4)28-19-24(32(40)41)14-13-20(28)2/h6-14,16,18-19,30-31H,5,15,17H2,1-4H3,(H,35,39)(H,36,42)(H,40,41)/t30-,31-/m0/s1
InChIKeyMLRFZLFBWVGAIT-CONSDPRKSA-N
MW581.74 g/mol
LogP6.06
Rot. Bonds9

About 3-[3-[(4S,5R)-3-[3-(2-ethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid

3-[3-[(4S,5R)-3-[3-(2-ethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid (PubChem CID 100676025) has the molecular formula C33H35N5O3S and a molecular weight of 581.74 g/mol. Its IUPAC name is 3-[3-[(4S,5R)-3-[3-(2-ethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[3-[(4S,5R)-3-[3-(2-ethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid
PubChem CID100676025
Molecular FormulaC33H35N5O3S
Molecular Weight581.74 g/mol
Exact Mass581.25
IUPAC Name3-[3-[(4S,5R)-3-[3-(2-ethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid
SMILESCCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(-c2cc(C(=O)O)ccc2C)c1C
InChIInChI=1S/C33H35N5O3S/c1-5-23-10-6-7-11-26(23)35-29(39)15-17-37-31(30(36-33(37)42)27-12-8-9-16-34-27)25-18-21(3)38(22(25)4)28-19-24(32(40)41)14-13-20(28)2/h6-14,16,18-19,30-31H,5,15,17H2,1-4H3,(H,35,39)(H,36,42)(H,40,41)/t30-,31-/m0/s1
InChIKeyMLRFZLFBWVGAIT-CONSDPRKSA-N
XLogP6.06
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.74
LogP ≤ 56.06
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

3-[3-[(4R,5R)-3-[3-(2-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid
CID 100698817
4-[3-[3-[3-(2-ethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 133218404
N-(2-ethylphenyl)-3-[(4S,5R)-5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100674419
3-[3-[(4R,5R)-3-[3-(2-ethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 100675199
3-[3-[(4R,5S)-3-[3-(2-ethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 100675212
2-[3-[(4R,5S)-3-[3-(2-ethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 100675166
3-[2,5-dimethyl-3-[(4S,5R)-3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]-4-methylbenzoic acid
CID 100683609
N-(2-ethylphenyl)-3-[(4R,5S)-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100674482
3-[5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide
CID 133218411
3-[(4S,5S)-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide
CID 100674012
3-[5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide
CID 133218424
3-[(4S,5R)-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide
CID 100676338

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4S,5R)-3-[3-(2-ethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid?
The IUPAC name of 3-[3-[(4S,5R)-3-[3-(2-ethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid (CID 100676025) is 3-[3-[(4S,5R)-3-[3-(2-ethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[3-[(4S,5R)-3-[3-(2-ethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid?
The canonical SMILES for 3-[3-[(4S,5R)-3-[3-(2-ethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid is CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(-c2cc(C(=O)O)ccc2C)c1C.
What is the InChIKey of 3-[3-[(4S,5R)-3-[3-(2-ethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid?
The InChIKey is MLRFZLFBWVGAIT-CONSDPRKSA-N. The full InChI is InChI=1S/C33H35N5O3S/c1-5-23-10-6-7-11-26(23)35-29(39)15-17-37-31(30(36-33(37)42)27-12-8-9-16-34-27)25-18-21(3)38(22(25)4)28-19-24(32(40)41)14-13-20(28)2/h6-14,16,18-19,30-31H,5,15,17H2,1-4H3,(H,35,39)(H,36,42)(H,40,41)/t30-,31-/m0/s1.
What are the key properties of 3-[3-[(4S,5R)-3-[3-(2-ethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid?
3-[3-[(4S,5R)-3-[3-(2-ethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid has a molecular weight of 581.74 g/mol, XLogP of 6.06, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4S,5R)-3-[3-(2-ethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid is sourced from PubChem (CID 100676025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).