3,6-dihydro-2H-pyran-4-yloxy(trimethyl)silane;ethyl 2-(2-methyl-6,7-dihydro-4H-pyrano[4,3-b]pyrrol-1-yl)acetate;2-[2-(2-hydroxyethyl)-3,5-dimethyl-4-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetic acid

C41H61N3O10SSi — CID 159316220

IUPAC3,6-dihydro-2H-pyran-4-yloxy(trimethyl)silane;ethyl 2-(2-methyl-6,7-dihydro-4H-pyrano[4,3-b]pyrrol-1-yl)acetate;2-[2-(2-hydroxyethyl)-3,5-dimethyl-4-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetic acid
SMILESCCOC(=O)Cn1c(C)cc2c1CCOC2.C[Si](C)(C)OC1=CCOCC1.Cc1c(Cc2ccc(S(=O)(=O)N3CCCC3)cc2)c(C)n(CC(=O)O)c1CCO
InChIInChI=1S/C21H28N2O5S.C12H17NO3.C8H16O2Si/c1-15-19(16(2)23(14-21(25)26)20(15)9-12-24)13-17-5-7-18(8-6-17)29(27,28)22-10-3-4-11-22;1-3-16-12(14)7-13-9(2)6-10-8-15-5-4-11(10)13;1-11(2,3)10-8-4-6-9-7-5-8/h5-8,24H,3-4,9-14H2,1-2H3,(H,25,26);6H,3-5,7-8H2,1-2H3;4H,5-7H2,1-3H3
InChIKeyLDDZTABDSKBUFR-UHFFFAOYSA-N
MW816.10 g/mol
LogP5.67
Rot. Bonds13

About 3,6-dihydro-2H-pyran-4-yloxy(trimethyl)silane;ethyl 2-(2-methyl-6,7-dihydro-4H-pyrano[4,3-b]pyrrol-1-yl)acetate;2-[2-(2-hydroxyethyl)-3,5-dimethyl-4-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetic acid

3,6-dihydro-2H-pyran-4-yloxy(trimethyl)silane;ethyl 2-(2-methyl-6,7-dihydro-4H-pyrano[4,3-b]pyrrol-1-yl)acetate;2-[2-(2-hydroxyethyl)-3,5-dimethyl-4-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetic acid (PubChem CID 159316220) has the molecular formula C41H61N3O10SSi and a molecular weight of 816.10 g/mol. Its IUPAC name is 3,6-dihydro-2H-pyran-4-yloxy(trimethyl)silane;ethyl 2-(2-methyl-6,7-dihydro-4H-pyrano[4,3-b]pyrrol-1-yl)acetate;2-[2-(2-hydroxyethyl)-3,5-dimethyl-4-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name3,6-dihydro-2H-pyran-4-yloxy(trimethyl)silane;ethyl 2-(2-methyl-6,7-dihydro-4H-pyrano[4,3-b]pyrrol-1-yl)acetate;2-[2-(2-hydroxyethyl)-3,5-dimethyl-4-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetic acid
PubChem CID159316220
Molecular FormulaC41H61N3O10SSi
Molecular Weight816.10 g/mol
Exact Mass815.38
IUPAC Name3,6-dihydro-2H-pyran-4-yloxy(trimethyl)silane;ethyl 2-(2-methyl-6,7-dihydro-4H-pyrano[4,3-b]pyrrol-1-yl)acetate;2-[2-(2-hydroxyethyl)-3,5-dimethyl-4-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetic acid
SMILESCCOC(=O)Cn1c(C)cc2c1CCOC2.C[Si](C)(C)OC1=CCOCC1.Cc1c(Cc2ccc(S(=O)(=O)N3CCCC3)cc2)c(C)n(CC(=O)O)c1CCO
InChIInChI=1S/C21H28N2O5S.C12H17NO3.C8H16O2Si/c1-15-19(16(2)23(14-21(25)26)20(15)9-12-24)13-17-5-7-18(8-6-17)29(27,28)22-10-3-4-11-22;1-3-16-12(14)7-13-9(2)6-10-8-15-5-4-11(10)13;1-11(2,3)10-8-4-6-9-7-5-8/h5-8,24H,3-4,9-14H2,1-2H3,(H,25,26);6H,3-5,7-8H2,1-2H3;4H,5-7H2,1-3H3
InChIKeyLDDZTABDSKBUFR-UHFFFAOYSA-N
XLogP5.67
TPSA158.76 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.10
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3,6-dihydro-2H-pyran-4-yloxy(trimethyl)silane;ethyl 2-(2-methyl-6,7-dihydro-4H-pyrano[4,3-b]pyrrol-1-yl)acetate;2-[2-(2-hydroxyethyl)-3,5-dimethyl-4-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetic acid with MolForge

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Related Compounds

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CID 45255637
2-[2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-4-yl]acetic acid
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ethyl 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyl]piperazine-1-carboxylate
CID 55345023
3-[ethyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanoic acid
CID 119190952
ethyl 2-[2-methyl-5-phenyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetate;2-[4-isocyano-2-methyl-5-phenyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetic acid
CID 159779131
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Frequently Asked Questions

What is the IUPAC name of 3,6-dihydro-2H-pyran-4-yloxy(trimethyl)silane;ethyl 2-(2-methyl-6,7-dihydro-4H-pyrano[4,3-b]pyrrol-1-yl)acetate;2-[2-(2-hydroxyethyl)-3,5-dimethyl-4-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetic acid?
The IUPAC name of 3,6-dihydro-2H-pyran-4-yloxy(trimethyl)silane;ethyl 2-(2-methyl-6,7-dihydro-4H-pyrano[4,3-b]pyrrol-1-yl)acetate;2-[2-(2-hydroxyethyl)-3,5-dimethyl-4-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetic acid (CID 159316220) is 3,6-dihydro-2H-pyran-4-yloxy(trimethyl)silane;ethyl 2-(2-methyl-6,7-dihydro-4H-pyrano[4,3-b]pyrrol-1-yl)acetate;2-[2-(2-hydroxyethyl)-3,5-dimethyl-4-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetic acid.
What is the SMILES notation for 3,6-dihydro-2H-pyran-4-yloxy(trimethyl)silane;ethyl 2-(2-methyl-6,7-dihydro-4H-pyrano[4,3-b]pyrrol-1-yl)acetate;2-[2-(2-hydroxyethyl)-3,5-dimethyl-4-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetic acid?
The canonical SMILES for 3,6-dihydro-2H-pyran-4-yloxy(trimethyl)silane;ethyl 2-(2-methyl-6,7-dihydro-4H-pyrano[4,3-b]pyrrol-1-yl)acetate;2-[2-(2-hydroxyethyl)-3,5-dimethyl-4-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetic acid is CCOC(=O)Cn1c(C)cc2c1CCOC2.C[Si](C)(C)OC1=CCOCC1.Cc1c(Cc2ccc(S(=O)(=O)N3CCCC3)cc2)c(C)n(CC(=O)O)c1CCO.
What is the InChIKey of 3,6-dihydro-2H-pyran-4-yloxy(trimethyl)silane;ethyl 2-(2-methyl-6,7-dihydro-4H-pyrano[4,3-b]pyrrol-1-yl)acetate;2-[2-(2-hydroxyethyl)-3,5-dimethyl-4-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetic acid?
The InChIKey is LDDZTABDSKBUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5S.C12H17NO3.C8H16O2Si/c1-15-19(16(2)23(14-21(25)26)20(15)9-12-24)13-17-5-7-18(8-6-17)29(27,28)22-10-3-4-11-22;1-3-16-12(14)7-13-9(2)6-10-8-15-5-4-11(10)13;1-11(2,3)10-8-4-6-9-7-5-8/h5-8,24H,3-4,9-14H2,1-2H3,(H,25,26);6H,3-5,7-8H2,1-2H3;4H,5-7H2,1-3H3.
What are the key properties of 3,6-dihydro-2H-pyran-4-yloxy(trimethyl)silane;ethyl 2-(2-methyl-6,7-dihydro-4H-pyrano[4,3-b]pyrrol-1-yl)acetate;2-[2-(2-hydroxyethyl)-3,5-dimethyl-4-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetic acid?
3,6-dihydro-2H-pyran-4-yloxy(trimethyl)silane;ethyl 2-(2-methyl-6,7-dihydro-4H-pyrano[4,3-b]pyrrol-1-yl)acetate;2-[2-(2-hydroxyethyl)-3,5-dimethyl-4-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetic acid has a molecular weight of 816.10 g/mol, XLogP of 5.67, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dihydro-2H-pyran-4-yloxy(trimethyl)silane;ethyl 2-(2-methyl-6,7-dihydro-4H-pyrano[4,3-b]pyrrol-1-yl)acetate;2-[2-(2-hydroxyethyl)-3,5-dimethyl-4-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetic acid is sourced from PubChem (CID 159316220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).