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

C37H46N2O8SSi — CID 168969513

IUPACmethyl 2-[4-[(3-methoxy-2-methylphenyl)methyl-[4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-4-methylsulfonylbenzoate
SMILESCOC(=O)c1ccc(S(C)(=O)=O)cc1-c1cc(C(=O)N(Cc2cccc(OC)c2C)c2ccc(OCOCC[Si](C)(C)C)cc2)c(C)n1C
InChIInChI=1S/C37H46N2O8SSi/c1-25-27(11-10-12-35(25)44-4)23-39(28-13-15-29(16-14-28)47-24-46-19-20-49(7,8)9)36(40)32-22-34(38(3)26(32)2)33-21-30(48(6,42)43)17-18-31(33)37(41)45-5/h10-18,21-22H,19-20,23-24H2,1-9H3
InChIKeyRCXSFOMFTWUKCC-UHFFFAOYSA-N
MW706.93 g/mol
LogP7.05
Rot. Bonds14

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

methyl 2-[4-[(3-methoxy-2-methylphenyl)methyl-[4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-4-methylsulfonylbenzoate (PubChem CID 168969513) has the molecular formula C37H46N2O8SSi and a molecular weight of 706.93 g/mol. Its IUPAC name is methyl 2-[4-[(3-methoxy-2-methylphenyl)methyl-[4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-4-methylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-[4-[(3-methoxy-2-methylphenyl)methyl-[4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-4-methylsulfonylbenzoate
PubChem CID168969513
Molecular FormulaC37H46N2O8SSi
Molecular Weight706.93 g/mol
Exact Mass706.27
IUPAC Namemethyl 2-[4-[(3-methoxy-2-methylphenyl)methyl-[4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-4-methylsulfonylbenzoate
SMILESCOC(=O)c1ccc(S(C)(=O)=O)cc1-c1cc(C(=O)N(Cc2cccc(OC)c2C)c2ccc(OCOCC[Si](C)(C)C)cc2)c(C)n1C
InChIInChI=1S/C37H46N2O8SSi/c1-25-27(11-10-12-35(25)44-4)23-39(28-13-15-29(16-14-28)47-24-46-19-20-49(7,8)9)36(40)32-22-34(38(3)26(32)2)33-21-30(48(6,42)43)17-18-31(33)37(41)45-5/h10-18,21-22H,19-20,23-24H2,1-9H3
InChIKeyRCXSFOMFTWUKCC-UHFFFAOYSA-N
XLogP7.05
TPSA113.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.93
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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
CID 168969544
CID 168969544
2-[4-[(3-Methoxy-2-methylphenyl)methyl-[4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-4-methylsulfonylbenzoic acid
CID 168969704
CID 168969755
CID 168969755
CID 168969545
CID 168969545
CID 168969756
CID 168969756

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(3-methoxy-2-methylphenyl)methyl-[4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-4-methylsulfonylbenzoate?
The IUPAC name of methyl 2-[4-[(3-methoxy-2-methylphenyl)methyl-[4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-4-methylsulfonylbenzoate (CID 168969513) is methyl 2-[4-[(3-methoxy-2-methylphenyl)methyl-[4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-4-methylsulfonylbenzoate.
What is the SMILES notation for methyl 2-[4-[(3-methoxy-2-methylphenyl)methyl-[4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-4-methylsulfonylbenzoate?
The canonical SMILES for methyl 2-[4-[(3-methoxy-2-methylphenyl)methyl-[4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-4-methylsulfonylbenzoate is COC(=O)c1ccc(S(C)(=O)=O)cc1-c1cc(C(=O)N(Cc2cccc(OC)c2C)c2ccc(OCOCC[Si](C)(C)C)cc2)c(C)n1C.
What is the InChIKey of methyl 2-[4-[(3-methoxy-2-methylphenyl)methyl-[4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-4-methylsulfonylbenzoate?
The InChIKey is RCXSFOMFTWUKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N2O8SSi/c1-25-27(11-10-12-35(25)44-4)23-39(28-13-15-29(16-14-28)47-24-46-19-20-49(7,8)9)36(40)32-22-34(38(3)26(32)2)33-21-30(48(6,42)43)17-18-31(33)37(41)45-5/h10-18,21-22H,19-20,23-24H2,1-9H3.
What are the key properties of methyl 2-[4-[(3-methoxy-2-methylphenyl)methyl-[4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-4-methylsulfonylbenzoate?
methyl 2-[4-[(3-methoxy-2-methylphenyl)methyl-[4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-4-methylsulfonylbenzoate has a molecular weight of 706.93 g/mol, XLogP of 7.05, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(3-methoxy-2-methylphenyl)methyl-[4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]-1,5-dimethylpyrrol-2-yl]-4-methylsulfonylbenzoate is sourced from PubChem (CID 168969513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).