methyl (2S)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-3-[deuterio(phenyl)methoxy]propanoate

C26H32ClN3O6S — CID 54410468

IUPACmethyl (2S)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-3-[deuterio(phenyl)methoxy]propanoate
SMILES[2H]C(OC[C@H](NS(=O)(=O)c1ccc(Cn2c(CCCC)nc(Cl)c2CO)cc1)C(=O)OC)c1ccccc1
InChIInChI=1S/C26H32ClN3O6S/c1-3-4-10-24-28-25(27)23(16-31)30(24)15-19-11-13-21(14-12-19)37(33,34)29-22(26(32)35-2)18-36-17-20-8-6-5-7-9-20/h5-9,11-14,22,29,31H,3-4,10,15-18H2,1-2H3/t22-/m0/s1/i17D/t17?,22-
InChIKeyVTTQERXFDWHENJ-VLEQQEGWSA-N
MW551.08 g/mol
LogP3.46
Rot. Bonds14

About methyl (2S)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-3-[deuterio(phenyl)methoxy]propanoate

methyl (2S)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-3-[deuterio(phenyl)methoxy]propanoate (PubChem CID 54410468) has the molecular formula C26H32ClN3O6S and a molecular weight of 551.08 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-3-[deuterio(phenyl)methoxy]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-3-[deuterio(phenyl)methoxy]propanoate
PubChem CID54410468
Molecular FormulaC26H32ClN3O6S
Molecular Weight551.08 g/mol
Exact Mass550.18
IUPAC Namemethyl (2S)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-3-[deuterio(phenyl)methoxy]propanoate
SMILES[2H]C(OC[C@H](NS(=O)(=O)c1ccc(Cn2c(CCCC)nc(Cl)c2CO)cc1)C(=O)OC)c1ccccc1
InChIInChI=1S/C26H32ClN3O6S/c1-3-4-10-24-28-25(27)23(16-31)30(24)15-19-11-13-21(14-12-19)37(33,34)29-22(26(32)35-2)18-36-17-20-8-6-5-7-9-20/h5-9,11-14,22,29,31H,3-4,10,15-18H2,1-2H3/t22-/m0/s1/i17D/t17?,22-
InChIKeyVTTQERXFDWHENJ-VLEQQEGWSA-N
XLogP3.46
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.08
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-3-[deuterio(phenyl)methoxy]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-3-phenyl-N-(2H-tetrazol-5-yl)propanamide
CID 54426384
methyl 2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenoxy]hexanoate
CID 54543532
N-[2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-2-oxoethyl]-3-phenyl-2-sulfanylpropanamide
CID 87246387
methyl 2-[[(2S,3S)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]-deuterioamino]-3-methylpentanoyl]amino]-2-phenylacetate
CID 139613589
benzyl (2R)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]amino]-3-methylbutanoate
CID 139613611
[2-butyl-5-chloro-3-[[4-(2-iodophenyl)phenyl]methyl]imidazol-4-yl]methanol
CID 19955610
methyl 2-[4-[[2-butyl-6-[(4-methylphenyl)sulfonylamino]benzimidazol-1-yl]methyl]phenoxy]-2-phenylacetate
CID 54146993
(2S,3S)-2-[[4-[[5-(benzoyloxymethyl)-2-butyl-4-chloroimidazol-1-yl]methyl]benzoyl]amino]-3-methylpentanoic acid
CID 139613633
methyl 3-[[4-[2-(benzylsulfamoyl)phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate
CID 86745955
potassium;[2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]methanol;hydride
CID 173289798
3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]thiophene-2-carboxylic acid
CID 10046848
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 3961

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-3-[deuterio(phenyl)methoxy]propanoate?
The IUPAC name of methyl (2S)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-3-[deuterio(phenyl)methoxy]propanoate (CID 54410468) is methyl (2S)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-3-[deuterio(phenyl)methoxy]propanoate.
What is the SMILES notation for methyl (2S)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-3-[deuterio(phenyl)methoxy]propanoate?
The canonical SMILES for methyl (2S)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-3-[deuterio(phenyl)methoxy]propanoate is [2H]C(OC[C@H](NS(=O)(=O)c1ccc(Cn2c(CCCC)nc(Cl)c2CO)cc1)C(=O)OC)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-3-[deuterio(phenyl)methoxy]propanoate?
The InChIKey is VTTQERXFDWHENJ-VLEQQEGWSA-N. The full InChI is InChI=1S/C26H32ClN3O6S/c1-3-4-10-24-28-25(27)23(16-31)30(24)15-19-11-13-21(14-12-19)37(33,34)29-22(26(32)35-2)18-36-17-20-8-6-5-7-9-20/h5-9,11-14,22,29,31H,3-4,10,15-18H2,1-2H3/t22-/m0/s1/i17D/t17?,22-.
What are the key properties of methyl (2S)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-3-[deuterio(phenyl)methoxy]propanoate?
methyl (2S)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-3-[deuterio(phenyl)methoxy]propanoate has a molecular weight of 551.08 g/mol, XLogP of 3.46, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-3-[deuterio(phenyl)methoxy]propanoate is sourced from PubChem (CID 54410468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).