(2S)-N-[[3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-ethoxy-5-ethylimidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide

C29H38N4O5S2 — CID 87218797

IUPAC(2S)-N-[[3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-ethoxy-5-ethylimidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide
SMILESCCOc1nc(CC)c(CNC(=O)[C@@H](S)CC(C)C)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)cc1
InChIInChI=1S/C29H38N4O5S2/c1-6-24-25(17-30-28(35)26(39)16-19(3)4)33(29(31-24)38-7-2)18-21-12-14-22(15-13-21)23-10-8-9-11-27(23)40(36,37)32-20(5)34/h8-15,19,26,39H,6-7,16-18H2,1-5H3,(H,30,35)(H,32,34)/t26-/m0/s1
InChIKeyYZBWSAWUQITHLM-SANMLTNESA-N
MW586.78 g/mol
LogP4.34
Rot. Bonds13

About (2S)-N-[[3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-ethoxy-5-ethylimidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide

(2S)-N-[[3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-ethoxy-5-ethylimidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide (PubChem CID 87218797) has the molecular formula C29H38N4O5S2 and a molecular weight of 586.78 g/mol. Its IUPAC name is (2S)-N-[[3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-ethoxy-5-ethylimidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide.

Molecular Properties

Compound Name(2S)-N-[[3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-ethoxy-5-ethylimidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide
PubChem CID87218797
Molecular FormulaC29H38N4O5S2
Molecular Weight586.78 g/mol
Exact Mass586.23
IUPAC Name(2S)-N-[[3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-ethoxy-5-ethylimidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide
SMILESCCOc1nc(CC)c(CNC(=O)[C@@H](S)CC(C)C)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)cc1
InChIInChI=1S/C29H38N4O5S2/c1-6-24-25(17-30-28(35)26(39)16-19(3)4)33(29(31-24)38-7-2)18-21-12-14-22(15-13-21)23-10-8-9-11-27(23)40(36,37)32-20(5)34/h8-15,19,26,39H,6-7,16-18H2,1-5H3,(H,30,35)(H,32,34)/t26-/m0/s1
InChIKeyYZBWSAWUQITHLM-SANMLTNESA-N
XLogP4.34
TPSA119.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.78
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-[[5-(aminomethyl)-4-ethyl-2-propoxyimidazol-1-yl]methyl]phenyl]phenyl]sulfonylacetamide
CID 68720224
(2S)-N-[[2-ethoxy-5-ethyl-3-[(2-fluoro-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide
CID 141327943
(2S)-N-[[2-ethoxy-5-ethyl-3-[[2-(3-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide
CID 141327941
2-[4-[[2-ethoxy-4-ethyl-5-[[(5-methyl-2-oxo-3-sulfanylhexyl)amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid
CID 87218888
(2S)-N-[[5-chloro-2-ethoxy-3-[(2-fluoro-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide
CID 152771252
N-[2-[4-[(5,7-diethyl-2-oxo-1,6-naphthyridin-1-yl)methyl]phenyl]phenyl]sulfonylacetamide
CID 19093738
2-[4-[[4-cyclopropyl-2-ethoxy-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid
CID 87218649
2-[4-[[2-butyl-4-chloro-5-[[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid
CID 155533580
tert-butyl 2-[4-[[5-(aminomethyl)-2-ethoxy-4-ethylimidazol-1-yl]methyl]phenyl]benzoate
CID 59830925
3-cyclopentyl-N-[[2-ethoxy-5-ethyl-3-[(2-fluoro-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-2-sulfanylpropanamide
CID 118014505
2-[4-[[5-[[(3-cyclobutyl-2-sulfanylpropanoyl)amino]methyl]-2-ethoxy-4-ethylimidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid
CID 87219179
3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-butylimidazole-4-carboxylic acid
CID 68718342

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-ethoxy-5-ethylimidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide?
The IUPAC name of (2S)-N-[[3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-ethoxy-5-ethylimidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide (CID 87218797) is (2S)-N-[[3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-ethoxy-5-ethylimidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide.
What is the SMILES notation for (2S)-N-[[3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-ethoxy-5-ethylimidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide?
The canonical SMILES for (2S)-N-[[3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-ethoxy-5-ethylimidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide is CCOc1nc(CC)c(CNC(=O)[C@@H](S)CC(C)C)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)cc1.
What is the InChIKey of (2S)-N-[[3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-ethoxy-5-ethylimidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide?
The InChIKey is YZBWSAWUQITHLM-SANMLTNESA-N. The full InChI is InChI=1S/C29H38N4O5S2/c1-6-24-25(17-30-28(35)26(39)16-19(3)4)33(29(31-24)38-7-2)18-21-12-14-22(15-13-21)23-10-8-9-11-27(23)40(36,37)32-20(5)34/h8-15,19,26,39H,6-7,16-18H2,1-5H3,(H,30,35)(H,32,34)/t26-/m0/s1.
What are the key properties of (2S)-N-[[3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-ethoxy-5-ethylimidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide?
(2S)-N-[[3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-ethoxy-5-ethylimidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide has a molecular weight of 586.78 g/mol, XLogP of 4.34, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-ethoxy-5-ethylimidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide is sourced from PubChem (CID 87218797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).