tert-butyl (2R)-4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(prop-2-enoxycarbonylsulfamoyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate

C39H55FN4O11S — CID 168884355

IUPACtert-butyl (2R)-4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(prop-2-enoxycarbonylsulfamoyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate
SMILESC=CCOC(=O)NS(=O)(=O)N(CC(=O)OC(C)(C)C)c1c(OCc2ccccc2)cc2c(c1F)C[C@H](CN(CCC)C(=O)OC(C)(C)C)N2C(=O)OC(C)(C)C
InChIInChI=1S/C39H55FN4O11S/c1-12-19-42(35(47)54-38(6,7)8)23-27-21-28-29(44(27)36(48)55-39(9,10)11)22-30(52-25-26-17-15-14-16-18-26)33(32(28)40)43(24-31(45)53-37(3,4)5)56(49,50)41-34(46)51-20-13-2/h13-18,22,27H,2,12,19-21,23-25H2,1,3-11H3,(H,41,46)/t27-/m1/s1
InChIKeyBOPABDVWAVUFSG-HHHXNRCGSA-N
MW806.95 g/mol
LogP7.02
Rot. Bonds14

About tert-butyl (2R)-4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(prop-2-enoxycarbonylsulfamoyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate

tert-butyl (2R)-4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(prop-2-enoxycarbonylsulfamoyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate (PubChem CID 168884355) has the molecular formula C39H55FN4O11S and a molecular weight of 806.95 g/mol. Its IUPAC name is tert-butyl (2R)-4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(prop-2-enoxycarbonylsulfamoyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(prop-2-enoxycarbonylsulfamoyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate
PubChem CID168884355
Molecular FormulaC39H55FN4O11S
Molecular Weight806.95 g/mol
Exact Mass806.36
IUPAC Nametert-butyl (2R)-4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(prop-2-enoxycarbonylsulfamoyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate
SMILESC=CCOC(=O)NS(=O)(=O)N(CC(=O)OC(C)(C)C)c1c(OCc2ccccc2)cc2c(c1F)C[C@H](CN(CCC)C(=O)OC(C)(C)C)N2C(=O)OC(C)(C)C
InChIInChI=1S/C39H55FN4O11S/c1-12-19-42(35(47)54-38(6,7)8)23-27-21-28-29(44(27)36(48)55-39(9,10)11)22-30(52-25-26-17-15-14-16-18-26)33(32(28)40)43(24-31(45)53-37(3,4)5)56(49,50)41-34(46)51-20-13-2/h13-18,22,27H,2,12,19-21,23-25H2,1,3-11H3,(H,41,46)/t27-/m1/s1
InChIKeyBOPABDVWAVUFSG-HHHXNRCGSA-N
XLogP7.02
TPSA170.32 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500806.95
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl (2R)-4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(prop-2-enoxycarbonylsulfamoyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R)-4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]methyl]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(prop-2-enoxycarbonylsulfamoyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate
CID 168884458
(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
tert-butyl (2R)-4-fluoro-2-[[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate
CID 168884516
tert-butyl (2R)-4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]methyl]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate
CID 168884356
tert-butyl (2R)-2-[[3,3-difluoropropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate
CID 168884476
tert-butyl (2R)-4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-ylmethyl)amino]methyl]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate
CID 168884344
tert-butyl 2-[[(7R,8R)-7-(dibenzylamino)-1-fluoro-8-hydroxy-3-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]-(prop-2-enoxycarbonylsulfamoyl)amino]acetate
CID 162756723
(3S)-5-fluoro-6-[(2-methoxy-2-oxoethyl)-(prop-2-enoxycarbonylsulfamoyl)amino]-3-(4-methylpentyl)-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 155103390
tert-butyl (2R)-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-2-[(3,3,3-trifluoropropylamino)methyl]-2,3-dihydroindole-1-carboxylate
CID 168884543
tert-butyl (2R)-2-[(4,4-difluorobutylamino)methyl]-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate
CID 168884337
methyl 2-[3-bromo-2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]-6-phenylmethoxyanilino]acetate
CID 177278707
benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 58672505

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(prop-2-enoxycarbonylsulfamoyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(prop-2-enoxycarbonylsulfamoyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate (CID 168884355) is tert-butyl (2R)-4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(prop-2-enoxycarbonylsulfamoyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(prop-2-enoxycarbonylsulfamoyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(prop-2-enoxycarbonylsulfamoyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate is C=CCOC(=O)NS(=O)(=O)N(CC(=O)OC(C)(C)C)c1c(OCc2ccccc2)cc2c(c1F)C[C@H](CN(CCC)C(=O)OC(C)(C)C)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(prop-2-enoxycarbonylsulfamoyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate?
The InChIKey is BOPABDVWAVUFSG-HHHXNRCGSA-N. The full InChI is InChI=1S/C39H55FN4O11S/c1-12-19-42(35(47)54-38(6,7)8)23-27-21-28-29(44(27)36(48)55-39(9,10)11)22-30(52-25-26-17-15-14-16-18-26)33(32(28)40)43(24-31(45)53-37(3,4)5)56(49,50)41-34(46)51-20-13-2/h13-18,22,27H,2,12,19-21,23-25H2,1,3-11H3,(H,41,46)/t27-/m1/s1.
What are the key properties of tert-butyl (2R)-4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(prop-2-enoxycarbonylsulfamoyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate?
tert-butyl (2R)-4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(prop-2-enoxycarbonylsulfamoyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate has a molecular weight of 806.95 g/mol, XLogP of 7.02, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(prop-2-enoxycarbonylsulfamoyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 168884355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).