2-[4-[(3-methoxy-2-methylphenyl)methyl-[4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-4-methylsulfonylbenzoic acid

C36H44N2O8SSi — CID 168969704

IUPAC2-[4-[(3-methoxy-2-methylphenyl)methyl-[4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-4-methylsulfonylbenzoic acid
SMILESCOc1cccc(CN(C(=O)c2cc(-c3cc(S(C)(=O)=O)ccc3C(=O)O)n(C)c2C)c2ccc(OCOCC[Si](C)(C)C)cc2)c1C
InChIInChI=1S/C36H44N2O8SSi/c1-24-26(10-9-11-34(24)44-4)22-38(27-12-14-28(15-13-27)46-23-45-18-19-48(6,7)8)35(39)31-21-33(37(3)25(31)2)32-20-29(47(5,42)43)16-17-30(32)36(40)41/h9-17,20-21H,18-19,22-23H2,1-8H3,(H,40,41)
InChIKeyIOFSIDUJEFAAAB-UHFFFAOYSA-N
MW692.91 g/mol
LogP6.96
Rot. Bonds14

About 2-[4-[(3-methoxy-2-methylphenyl)methyl-[4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-4-methylsulfonylbenzoic acid

2-[4-[(3-methoxy-2-methylphenyl)methyl-[4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-4-methylsulfonylbenzoic acid (PubChem CID 168969704) has the molecular formula C36H44N2O8SSi and a molecular weight of 692.91 g/mol. Its IUPAC name is 2-[4-[(3-methoxy-2-methylphenyl)methyl-[4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-4-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name2-[4-[(3-methoxy-2-methylphenyl)methyl-[4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-4-methylsulfonylbenzoic acid
PubChem CID168969704
Molecular FormulaC36H44N2O8SSi
Molecular Weight692.91 g/mol
Exact Mass692.26
IUPAC Name2-[4-[(3-methoxy-2-methylphenyl)methyl-[4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-4-methylsulfonylbenzoic acid
SMILESCOc1cccc(CN(C(=O)c2cc(-c3cc(S(C)(=O)=O)ccc3C(=O)O)n(C)c2C)c2ccc(OCOCC[Si](C)(C)C)cc2)c1C
InChIInChI=1S/C36H44N2O8SSi/c1-24-26(10-9-11-34(24)44-4)22-38(27-12-14-28(15-13-27)46-23-45-18-19-48(6,7)8)35(39)31-21-33(37(3)25(31)2)32-20-29(47(5,42)43)16-17-30(32)36(40)41/h9-17,20-21H,18-19,22-23H2,1-8H3,(H,40,41)
InChIKeyIOFSIDUJEFAAAB-UHFFFAOYSA-N
XLogP6.96
TPSA124.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.91
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methyl-phenyl)methyl]-1,2-dimethyl-5-[5-methylsulfonyl-2-[(3S)-3-(morpholinomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide
CID 168969689
N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-5-[5-methylsulfonyl-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[4-(2-trimethylsilylethoxymethoxy)phenyl]pyrrole-3-carboxamide
CID 168969406
Methyl 2-[4-[(3-methoxy-2-methylphenyl)methyl-[4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-4-methylsulfonylbenzoate
CID 168969513
CID 168969544
CID 168969544
4-Cyano-2-[4-[(2-methoxyphenyl)methyl-[4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoic acid
CID 168969668
CID 168969755
CID 168969755
CID 168969545
CID 168969545
CID 168969756
CID 168969756

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-methoxy-2-methylphenyl)methyl-[4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-4-methylsulfonylbenzoic acid?
The IUPAC name of 2-[4-[(3-methoxy-2-methylphenyl)methyl-[4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-4-methylsulfonylbenzoic acid (CID 168969704) is 2-[4-[(3-methoxy-2-methylphenyl)methyl-[4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-4-methylsulfonylbenzoic acid.
What is the SMILES notation for 2-[4-[(3-methoxy-2-methylphenyl)methyl-[4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-4-methylsulfonylbenzoic acid?
The canonical SMILES for 2-[4-[(3-methoxy-2-methylphenyl)methyl-[4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-4-methylsulfonylbenzoic acid is COc1cccc(CN(C(=O)c2cc(-c3cc(S(C)(=O)=O)ccc3C(=O)O)n(C)c2C)c2ccc(OCOCC[Si](C)(C)C)cc2)c1C.
What is the InChIKey of 2-[4-[(3-methoxy-2-methylphenyl)methyl-[4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-4-methylsulfonylbenzoic acid?
The InChIKey is IOFSIDUJEFAAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N2O8SSi/c1-24-26(10-9-11-34(24)44-4)22-38(27-12-14-28(15-13-27)46-23-45-18-19-48(6,7)8)35(39)31-21-33(37(3)25(31)2)32-20-29(47(5,42)43)16-17-30(32)36(40)41/h9-17,20-21H,18-19,22-23H2,1-8H3,(H,40,41).
What are the key properties of 2-[4-[(3-methoxy-2-methylphenyl)methyl-[4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-4-methylsulfonylbenzoic acid?
2-[4-[(3-methoxy-2-methylphenyl)methyl-[4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-4-methylsulfonylbenzoic acid has a molecular weight of 692.91 g/mol, XLogP of 6.96, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-methoxy-2-methylphenyl)methyl-[4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-4-methylsulfonylbenzoic acid is sourced from PubChem (CID 168969704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).