methyl (2S)-2-[3-(4-methylsulfonylphenoxy)-5-[(1-tritylimidazole-4-carbonyl)amino]phenoxy]propanoate

C40H35N3O7S — CID 59627778

IUPACmethyl (2S)-2-[3-(4-methylsulfonylphenoxy)-5-[(1-tritylimidazole-4-carbonyl)amino]phenoxy]propanoate
SMILESCOC(=O)[C@H](C)Oc1cc(NC(=O)c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)cc(Oc2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C40H35N3O7S/c1-28(39(45)48-2)49-34-23-32(24-35(25-34)50-33-19-21-36(22-20-33)51(3,46)47)42-38(44)37-26-43(27-41-37)40(29-13-7-4-8-14-29,30-15-9-5-10-16-30)31-17-11-6-12-18-31/h4-28H,1-3H3,(H,42,44)/t28-/m0/s1
InChIKeySNLNXHDTSCAVLQ-NDEPHWFRSA-N
MW701.80 g/mol
LogP7.11
Rot. Bonds12

About methyl (2S)-2-[3-(4-methylsulfonylphenoxy)-5-[(1-tritylimidazole-4-carbonyl)amino]phenoxy]propanoate

methyl (2S)-2-[3-(4-methylsulfonylphenoxy)-5-[(1-tritylimidazole-4-carbonyl)amino]phenoxy]propanoate (PubChem CID 59627778) has the molecular formula C40H35N3O7S and a molecular weight of 701.80 g/mol. Its IUPAC name is methyl (2S)-2-[3-(4-methylsulfonylphenoxy)-5-[(1-tritylimidazole-4-carbonyl)amino]phenoxy]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-(4-methylsulfonylphenoxy)-5-[(1-tritylimidazole-4-carbonyl)amino]phenoxy]propanoate
PubChem CID59627778
Molecular FormulaC40H35N3O7S
Molecular Weight701.80 g/mol
Exact Mass701.22
IUPAC Namemethyl (2S)-2-[3-(4-methylsulfonylphenoxy)-5-[(1-tritylimidazole-4-carbonyl)amino]phenoxy]propanoate
SMILESCOC(=O)[C@H](C)Oc1cc(NC(=O)c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)cc(Oc2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C40H35N3O7S/c1-28(39(45)48-2)49-34-23-32(24-35(25-34)50-33-19-21-36(22-20-33)51(3,46)47)42-38(44)37-26-43(27-41-37)40(29-13-7-4-8-14-29,30-15-9-5-10-16-30)31-17-11-6-12-18-31/h4-28H,1-3H3,(H,42,44)/t28-/m0/s1
InChIKeySNLNXHDTSCAVLQ-NDEPHWFRSA-N
XLogP7.11
TPSA125.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.80
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[3-(4-methylsulfonylphenoxy)-5-[(1-tritylimidazole-4-carbonyl)amino]phenoxy]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

N-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 59514361
N-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 59514368
benzyl N-[3-(4-methylsulfonylphenoxy)-5-[(2S)-1-phenylmethoxypropan-2-yl]oxyphenyl]carbamate
CID 59514371
methyl 3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoate
CID 59649315
2-[3-[(2-methyl-1H-imidazole-5-carbonyl)amino]-5-(4-methylsulfonylphenoxy)phenoxy]propyl 2-methyl-1H-imidazole-5-carboxylate
CID 76565047
N-[3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)phenyl]-5-methyl-1,3-thiazole-2-carboxamide
CID 67489956
N-(5-methyl-2-pyridinyl)-3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzamide
CID 73350645
3-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-5-methylpyrazole-1-carboxylic acid
CID 66921267
3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoic acid
CID 59404949
3-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide
CID 45268965
3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid
CID 59649435
N-(2-chlorophenyl)-2-(4-methylsulfonylphenoxy)propanamide
CID 51236628

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-(4-methylsulfonylphenoxy)-5-[(1-tritylimidazole-4-carbonyl)amino]phenoxy]propanoate?
The IUPAC name of methyl (2S)-2-[3-(4-methylsulfonylphenoxy)-5-[(1-tritylimidazole-4-carbonyl)amino]phenoxy]propanoate (CID 59627778) is methyl (2S)-2-[3-(4-methylsulfonylphenoxy)-5-[(1-tritylimidazole-4-carbonyl)amino]phenoxy]propanoate.
What is the SMILES notation for methyl (2S)-2-[3-(4-methylsulfonylphenoxy)-5-[(1-tritylimidazole-4-carbonyl)amino]phenoxy]propanoate?
The canonical SMILES for methyl (2S)-2-[3-(4-methylsulfonylphenoxy)-5-[(1-tritylimidazole-4-carbonyl)amino]phenoxy]propanoate is COC(=O)[C@H](C)Oc1cc(NC(=O)c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)cc(Oc2ccc(S(C)(=O)=O)cc2)c1.
What is the InChIKey of methyl (2S)-2-[3-(4-methylsulfonylphenoxy)-5-[(1-tritylimidazole-4-carbonyl)amino]phenoxy]propanoate?
The InChIKey is SNLNXHDTSCAVLQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C40H35N3O7S/c1-28(39(45)48-2)49-34-23-32(24-35(25-34)50-33-19-21-36(22-20-33)51(3,46)47)42-38(44)37-26-43(27-41-37)40(29-13-7-4-8-14-29,30-15-9-5-10-16-30)31-17-11-6-12-18-31/h4-28H,1-3H3,(H,42,44)/t28-/m0/s1.
What are the key properties of methyl (2S)-2-[3-(4-methylsulfonylphenoxy)-5-[(1-tritylimidazole-4-carbonyl)amino]phenoxy]propanoate?
methyl (2S)-2-[3-(4-methylsulfonylphenoxy)-5-[(1-tritylimidazole-4-carbonyl)amino]phenoxy]propanoate has a molecular weight of 701.80 g/mol, XLogP of 7.11, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-(4-methylsulfonylphenoxy)-5-[(1-tritylimidazole-4-carbonyl)amino]phenoxy]propanoate is sourced from PubChem (CID 59627778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).