3-[3-(25,31-difluoro-3,6,9,9-tetramethyl-11,27-dioxa-3,4,15,16,22,33-hexazahexacyclo[26.3.1.12,5.012,16.018,26.019,23]tritriaconta-1(31),2(33),4,12,14,18,20,23,25,28(32),29-undecaen-6-yl)phenyl]-2-methylpropanoic acid;ethyl 3-[3-[2-[5-[5-[4-(acetyloxymethyl)-1-(benzenesulfonyl)-6-fluoroindol-5-yl]oxy-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-5,5-dimethyl-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate

C88H92F4N12O12S — CID 175989088

IUPAC3-[3-(25,31-difluoro-3,6,9,9-tetramethyl-11,27-dioxa-3,4,15,16,22,33-hexazahexacyclo[26.3.1.12,5.012,16.018,26.019,23]tritriaconta-1(31),2(33),4,12,14,18,20,23,25,28(32),29-undecaen-6-yl)phenyl]-2-methylpropanoic acid;ethyl 3-[3-[2-[5-[5-[4-(acetyloxymethyl)-1-(benzenesulfonyl)-6-fluoroindol-5-yl]oxy-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-5,5-dimethyl-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate
SMILESCC(Cc1cccc(C2(C)CCC(C)(C)COc3ccnn3Cc3c(c(F)cc4[nH]ccc34)Oc3ccc(F)c(c3)-c3nc2nn3C)c1)C(=O)O.CCOC(=O)C(C)Cc1cccc(C(C)(CCC(C)(C)COc2ccn[nH]2)c2nc(-c3cc(Oc4c(F)cc5c(ccn5S(=O)(=O)c5ccccc5)c4COC(C)=O)ccc3F)n(C)n2)c1
InChIInChI=1S/C49H52F2N6O8S.C39H40F2N6O4/c1-8-62-46(59)31(2)25-33-13-12-14-34(26-33)49(6,22-21-48(4,5)30-64-43-19-23-52-54-43)47-53-45(56(7)55-47)38-27-35(17-18-40(38)50)65-44-39(29-63-32(3)58)37-20-24-57(42(37)28-41(44)51)66(60,61)36-15-10-9-11-16-36;1-23(36(48)49)17-24-7-6-8-25(18-24)39(4)14-13-38(2,3)22-50-33-12-16-43-47(33)21-29-27-11-15-42-32(27)20-31(41)34(29)51-26-9-10-30(40)28(19-26)35-44-37(39)45-46(35)5/h9-20,23-24,26-28,31H,8,21-22,25,29-30H2,1-7H3,(H,52,54);6-12,15-16,18-20,23,42H,13-14,17,21-22H2,1-5H3,(H,48,49)
InChIKeyZBAFRDOXYGNVCW-UHFFFAOYSA-N
MW1617.83 g/mol
LogP17.51
Rot. Bonds23

About 3-[3-(25,31-difluoro-3,6,9,9-tetramethyl-11,27-dioxa-3,4,15,16,22,33-hexazahexacyclo[26.3.1.12,5.012,16.018,26.019,23]tritriaconta-1(31),2(33),4,12,14,18,20,23,25,28(32),29-undecaen-6-yl)phenyl]-2-methylpropanoic acid;ethyl 3-[3-[2-[5-[5-[4-(acetyloxymethyl)-1-(benzenesulfonyl)-6-fluoroindol-5-yl]oxy-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-5,5-dimethyl-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate

3-[3-(25,31-difluoro-3,6,9,9-tetramethyl-11,27-dioxa-3,4,15,16,22,33-hexazahexacyclo[26.3.1.12,5.012,16.018,26.019,23]tritriaconta-1(31),2(33),4,12,14,18,20,23,25,28(32),29-undecaen-6-yl)phenyl]-2-methylpropanoic acid;ethyl 3-[3-[2-[5-[5-[4-(acetyloxymethyl)-1-(benzenesulfonyl)-6-fluoroindol-5-yl]oxy-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-5,5-dimethyl-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate (PubChem CID 175989088) has the molecular formula C88H92F4N12O12S and a molecular weight of 1617.83 g/mol. Its IUPAC name is 3-[3-(25,31-difluoro-3,6,9,9-tetramethyl-11,27-dioxa-3,4,15,16,22,33-hexazahexacyclo[26.3.1.12,5.012,16.018,26.019,23]tritriaconta-1(31),2(33),4,12,14,18,20,23,25,28(32),29-undecaen-6-yl)phenyl]-2-methylpropanoic acid;ethyl 3-[3-[2-[5-[5-[4-(acetyloxymethyl)-1-(benzenesulfonyl)-6-fluoroindol-5-yl]oxy-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-5,5-dimethyl-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Name3-[3-(25,31-difluoro-3,6,9,9-tetramethyl-11,27-dioxa-3,4,15,16,22,33-hexazahexacyclo[26.3.1.12,5.012,16.018,26.019,23]tritriaconta-1(31),2(33),4,12,14,18,20,23,25,28(32),29-undecaen-6-yl)phenyl]-2-methylpropanoic acid;ethyl 3-[3-[2-[5-[5-[4-(acetyloxymethyl)-1-(benzenesulfonyl)-6-fluoroindol-5-yl]oxy-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-5,5-dimethyl-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate
PubChem CID175989088
Molecular FormulaC88H92F4N12O12S
Molecular Weight1617.83 g/mol
Exact Mass1616.66
IUPAC Name3-[3-(25,31-difluoro-3,6,9,9-tetramethyl-11,27-dioxa-3,4,15,16,22,33-hexazahexacyclo[26.3.1.12,5.012,16.018,26.019,23]tritriaconta-1(31),2(33),4,12,14,18,20,23,25,28(32),29-undecaen-6-yl)phenyl]-2-methylpropanoic acid;ethyl 3-[3-[2-[5-[5-[4-(acetyloxymethyl)-1-(benzenesulfonyl)-6-fluoroindol-5-yl]oxy-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-5,5-dimethyl-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate
SMILESCC(Cc1cccc(C2(C)CCC(C)(C)COc3ccnn3Cc3c(c(F)cc4[nH]ccc34)Oc3ccc(F)c(c3)-c3nc2nn3C)c1)C(=O)O.CCOC(=O)C(C)Cc1cccc(C(C)(CCC(C)(C)COc2ccn[nH]2)c2nc(-c3cc(Oc4c(F)cc5c(ccn5S(=O)(=O)c5ccccc5)c4COC(C)=O)ccc3F)n(C)n2)c1
InChIInChI=1S/C49H52F2N6O8S.C39H40F2N6O4/c1-8-62-46(59)31(2)25-33-13-12-14-34(26-33)49(6,22-21-48(4,5)30-64-43-19-23-52-54-43)47-53-45(56(7)55-47)38-27-35(17-18-40(38)50)65-44-39(29-63-32(3)58)37-20-24-57(42(37)28-41(44)51)66(60,61)36-15-10-9-11-16-36;1-23(36(48)49)17-24-7-6-8-25(18-24)39(4)14-13-38(2,3)22-50-33-12-16-43-47(33)21-29-27-11-15-42-32(27)20-31(41)34(29)51-26-9-10-30(40)28(19-26)35-44-37(39)45-46(35)5/h9-20,23-24,26-28,31H,8,21-22,25,29-30H2,1-7H3,(H,52,54);6-12,15-16,18-20,23,42H,13-14,17,21-22H2,1-5H3,(H,48,49)
InChIKeyZBAFRDOXYGNVCW-UHFFFAOYSA-N
XLogP17.51
TPSA289.60 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds23
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001617.83
LogP ≤ 517.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Analyze 3-[3-(25,31-difluoro-3,6,9,9-tetramethyl-11,27-dioxa-3,4,15,16,22,33-hexazahexacyclo[26.3.1.12,5.012,16.018,26.019,23]tritriaconta-1(31),2(33),4,12,14,18,20,23,25,28(32),29-undecaen-6-yl)phenyl]-2-methylpropanoic acid;ethyl 3-[3-[2-[5-[5-[4-(acetyloxymethyl)-1-(benzenesulfonyl)-6-fluoroindol-5-yl]oxy-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-5,5-dimethyl-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(25,31-difluoro-3,6,9,9-tetramethyl-11,27-dioxa-3,4,15,16,22,33-hexazahexacyclo[26.3.1.12,5.012,16.018,26.019,23]tritriaconta-1(31),2(33),4,12,14,18,20,23,25,28(32),29-undecaen-6-yl)phenyl]-2-methylpropanoic acid;ethyl 3-[3-[2-[5-[5-[4-(acetyloxymethyl)-1-(benzenesulfonyl)-6-fluoroindol-5-yl]oxy-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-5,5-dimethyl-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate?
The IUPAC name of 3-[3-(25,31-difluoro-3,6,9,9-tetramethyl-11,27-dioxa-3,4,15,16,22,33-hexazahexacyclo[26.3.1.12,5.012,16.018,26.019,23]tritriaconta-1(31),2(33),4,12,14,18,20,23,25,28(32),29-undecaen-6-yl)phenyl]-2-methylpropanoic acid;ethyl 3-[3-[2-[5-[5-[4-(acetyloxymethyl)-1-(benzenesulfonyl)-6-fluoroindol-5-yl]oxy-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-5,5-dimethyl-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate (CID 175989088) is 3-[3-(25,31-difluoro-3,6,9,9-tetramethyl-11,27-dioxa-3,4,15,16,22,33-hexazahexacyclo[26.3.1.12,5.012,16.018,26.019,23]tritriaconta-1(31),2(33),4,12,14,18,20,23,25,28(32),29-undecaen-6-yl)phenyl]-2-methylpropanoic acid;ethyl 3-[3-[2-[5-[5-[4-(acetyloxymethyl)-1-(benzenesulfonyl)-6-fluoroindol-5-yl]oxy-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-5,5-dimethyl-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate.
What is the SMILES notation for 3-[3-(25,31-difluoro-3,6,9,9-tetramethyl-11,27-dioxa-3,4,15,16,22,33-hexazahexacyclo[26.3.1.12,5.012,16.018,26.019,23]tritriaconta-1(31),2(33),4,12,14,18,20,23,25,28(32),29-undecaen-6-yl)phenyl]-2-methylpropanoic acid;ethyl 3-[3-[2-[5-[5-[4-(acetyloxymethyl)-1-(benzenesulfonyl)-6-fluoroindol-5-yl]oxy-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-5,5-dimethyl-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate?
The canonical SMILES for 3-[3-(25,31-difluoro-3,6,9,9-tetramethyl-11,27-dioxa-3,4,15,16,22,33-hexazahexacyclo[26.3.1.12,5.012,16.018,26.019,23]tritriaconta-1(31),2(33),4,12,14,18,20,23,25,28(32),29-undecaen-6-yl)phenyl]-2-methylpropanoic acid;ethyl 3-[3-[2-[5-[5-[4-(acetyloxymethyl)-1-(benzenesulfonyl)-6-fluoroindol-5-yl]oxy-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-5,5-dimethyl-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate is CC(Cc1cccc(C2(C)CCC(C)(C)COc3ccnn3Cc3c(c(F)cc4[nH]ccc34)Oc3ccc(F)c(c3)-c3nc2nn3C)c1)C(=O)O.CCOC(=O)C(C)Cc1cccc(C(C)(CCC(C)(C)COc2ccn[nH]2)c2nc(-c3cc(Oc4c(F)cc5c(ccn5S(=O)(=O)c5ccccc5)c4COC(C)=O)ccc3F)n(C)n2)c1.
What is the InChIKey of 3-[3-(25,31-difluoro-3,6,9,9-tetramethyl-11,27-dioxa-3,4,15,16,22,33-hexazahexacyclo[26.3.1.12,5.012,16.018,26.019,23]tritriaconta-1(31),2(33),4,12,14,18,20,23,25,28(32),29-undecaen-6-yl)phenyl]-2-methylpropanoic acid;ethyl 3-[3-[2-[5-[5-[4-(acetyloxymethyl)-1-(benzenesulfonyl)-6-fluoroindol-5-yl]oxy-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-5,5-dimethyl-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate?
The InChIKey is ZBAFRDOXYGNVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H52F2N6O8S.C39H40F2N6O4/c1-8-62-46(59)31(2)25-33-13-12-14-34(26-33)49(6,22-21-48(4,5)30-64-43-19-23-52-54-43)47-53-45(56(7)55-47)38-27-35(17-18-40(38)50)65-44-39(29-63-32(3)58)37-20-24-57(42(37)28-41(44)51)66(60,61)36-15-10-9-11-16-36;1-23(36(48)49)17-24-7-6-8-25(18-24)39(4)14-13-38(2,3)22-50-33-12-16-43-47(33)21-29-27-11-15-42-32(27)20-31(41)34(29)51-26-9-10-30(40)28(19-26)35-44-37(39)45-46(35)5/h9-20,23-24,26-28,31H,8,21-22,25,29-30H2,1-7H3,(H,52,54);6-12,15-16,18-20,23,42H,13-14,17,21-22H2,1-5H3,(H,48,49).
What are the key properties of 3-[3-(25,31-difluoro-3,6,9,9-tetramethyl-11,27-dioxa-3,4,15,16,22,33-hexazahexacyclo[26.3.1.12,5.012,16.018,26.019,23]tritriaconta-1(31),2(33),4,12,14,18,20,23,25,28(32),29-undecaen-6-yl)phenyl]-2-methylpropanoic acid;ethyl 3-[3-[2-[5-[5-[4-(acetyloxymethyl)-1-(benzenesulfonyl)-6-fluoroindol-5-yl]oxy-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-5,5-dimethyl-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate?
3-[3-(25,31-difluoro-3,6,9,9-tetramethyl-11,27-dioxa-3,4,15,16,22,33-hexazahexacyclo[26.3.1.12,5.012,16.018,26.019,23]tritriaconta-1(31),2(33),4,12,14,18,20,23,25,28(32),29-undecaen-6-yl)phenyl]-2-methylpropanoic acid;ethyl 3-[3-[2-[5-[5-[4-(acetyloxymethyl)-1-(benzenesulfonyl)-6-fluoroindol-5-yl]oxy-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-5,5-dimethyl-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate has a molecular weight of 1617.83 g/mol, XLogP of 17.51, 23 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(25,31-difluoro-3,6,9,9-tetramethyl-11,27-dioxa-3,4,15,16,22,33-hexazahexacyclo[26.3.1.12,5.012,16.018,26.019,23]tritriaconta-1(31),2(33),4,12,14,18,20,23,25,28(32),29-undecaen-6-yl)phenyl]-2-methylpropanoic acid;ethyl 3-[3-[2-[5-[5-[4-(acetyloxymethyl)-1-(benzenesulfonyl)-6-fluoroindol-5-yl]oxy-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-5,5-dimethyl-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate is sourced from PubChem (CID 175989088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).