(2R)-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(prop-2-enoxycarbonylsulfamoyl)amino]-6-phenylmethoxy-2-[tri(propan-2-yl)silyloxymethyl]-2,3-dihydroindole-1-carboxylic acid

C36H52FN3O10SSi — CID 174048853

IUPAC(2R)-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(prop-2-enoxycarbonylsulfamoyl)amino]-6-phenylmethoxy-2-[tri(propan-2-yl)silyloxymethyl]-2,3-dihydroindole-1-carboxylic acid
SMILESC=CCOC(=O)NS(=O)(=O)N(CC(=O)OC(C)(C)C)c1c(OCc2ccccc2)cc2c(c1F)C[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)N2C(=O)O
InChIInChI=1S/C36H52FN3O10SSi/c1-11-17-47-34(42)38-51(45,46)39(20-31(41)50-36(8,9)10)33-30(48-21-26-15-13-12-14-16-26)19-29-28(32(33)37)18-27(40(29)35(43)44)22-49-52(23(2)3,24(4)5)25(6)7/h11-16,19,23-25,27H,1,17-18,20-22H2,2-10H3,(H,38,42)(H,43,44)/t27-/m1/s1
InChIKeyHQJLHFDDXASSKW-HHHXNRCGSA-N
MW765.97 g/mol
LogP7.31
Rot. Bonds16

About (2R)-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(prop-2-enoxycarbonylsulfamoyl)amino]-6-phenylmethoxy-2-[tri(propan-2-yl)silyloxymethyl]-2,3-dihydroindole-1-carboxylic acid

(2R)-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(prop-2-enoxycarbonylsulfamoyl)amino]-6-phenylmethoxy-2-[tri(propan-2-yl)silyloxymethyl]-2,3-dihydroindole-1-carboxylic acid (PubChem CID 174048853) has the molecular formula C36H52FN3O10SSi and a molecular weight of 765.97 g/mol. Its IUPAC name is (2R)-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(prop-2-enoxycarbonylsulfamoyl)amino]-6-phenylmethoxy-2-[tri(propan-2-yl)silyloxymethyl]-2,3-dihydroindole-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(prop-2-enoxycarbonylsulfamoyl)amino]-6-phenylmethoxy-2-[tri(propan-2-yl)silyloxymethyl]-2,3-dihydroindole-1-carboxylic acid
PubChem CID174048853
Molecular FormulaC36H52FN3O10SSi
Molecular Weight765.97 g/mol
Exact Mass765.31
IUPAC Name(2R)-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(prop-2-enoxycarbonylsulfamoyl)amino]-6-phenylmethoxy-2-[tri(propan-2-yl)silyloxymethyl]-2,3-dihydroindole-1-carboxylic acid
SMILESC=CCOC(=O)NS(=O)(=O)N(CC(=O)OC(C)(C)C)c1c(OCc2ccccc2)cc2c(c1F)C[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)N2C(=O)O
InChIInChI=1S/C36H52FN3O10SSi/c1-11-17-47-34(42)38-51(45,46)39(20-31(41)50-36(8,9)10)33-30(48-21-26-15-13-12-14-16-26)19-29-28(32(33)37)18-27(40(29)35(43)44)22-49-52(23(2)3,24(4)5)25(6)7/h11-16,19,23-25,27H,1,17-18,20-22H2,2-10H3,(H,38,42)(H,43,44)/t27-/m1/s1
InChIKeyHQJLHFDDXASSKW-HHHXNRCGSA-N
XLogP7.31
TPSA161.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.97
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(prop-2-enoxycarbonylsulfamoyl)amino]-6-phenylmethoxy-2-[tri(propan-2-yl)silyloxymethyl]-2,3-dihydroindole-1-carboxylic acid?
The IUPAC name of (2R)-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(prop-2-enoxycarbonylsulfamoyl)amino]-6-phenylmethoxy-2-[tri(propan-2-yl)silyloxymethyl]-2,3-dihydroindole-1-carboxylic acid (CID 174048853) is (2R)-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(prop-2-enoxycarbonylsulfamoyl)amino]-6-phenylmethoxy-2-[tri(propan-2-yl)silyloxymethyl]-2,3-dihydroindole-1-carboxylic acid.
What is the SMILES notation for (2R)-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(prop-2-enoxycarbonylsulfamoyl)amino]-6-phenylmethoxy-2-[tri(propan-2-yl)silyloxymethyl]-2,3-dihydroindole-1-carboxylic acid?
The canonical SMILES for (2R)-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(prop-2-enoxycarbonylsulfamoyl)amino]-6-phenylmethoxy-2-[tri(propan-2-yl)silyloxymethyl]-2,3-dihydroindole-1-carboxylic acid is C=CCOC(=O)NS(=O)(=O)N(CC(=O)OC(C)(C)C)c1c(OCc2ccccc2)cc2c(c1F)C[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)N2C(=O)O.
What is the InChIKey of (2R)-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(prop-2-enoxycarbonylsulfamoyl)amino]-6-phenylmethoxy-2-[tri(propan-2-yl)silyloxymethyl]-2,3-dihydroindole-1-carboxylic acid?
The InChIKey is HQJLHFDDXASSKW-HHHXNRCGSA-N. The full InChI is InChI=1S/C36H52FN3O10SSi/c1-11-17-47-34(42)38-51(45,46)39(20-31(41)50-36(8,9)10)33-30(48-21-26-15-13-12-14-16-26)19-29-28(32(33)37)18-27(40(29)35(43)44)22-49-52(23(2)3,24(4)5)25(6)7/h11-16,19,23-25,27H,1,17-18,20-22H2,2-10H3,(H,38,42)(H,43,44)/t27-/m1/s1.
What are the key properties of (2R)-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(prop-2-enoxycarbonylsulfamoyl)amino]-6-phenylmethoxy-2-[tri(propan-2-yl)silyloxymethyl]-2,3-dihydroindole-1-carboxylic acid?
(2R)-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(prop-2-enoxycarbonylsulfamoyl)amino]-6-phenylmethoxy-2-[tri(propan-2-yl)silyloxymethyl]-2,3-dihydroindole-1-carboxylic acid has a molecular weight of 765.97 g/mol, XLogP of 7.31, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(prop-2-enoxycarbonylsulfamoyl)amino]-6-phenylmethoxy-2-[tri(propan-2-yl)silyloxymethyl]-2,3-dihydroindole-1-carboxylic acid is sourced from PubChem (CID 174048853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).