[4',7'-dichloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[3-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]propanoylamino]spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18-heptaene-16,1'-isoindole]-12-yl]methanesulfonic acid

C57H62Cl2F4N4O12S — CID 175615418

IUPAC[4',7'-dichloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[3-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]propanoylamino]spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18-heptaene-16,1'-isoindole]-12-yl]methanesulfonic acid
SMILESCCC1CC(C)(C)N2CCCc3c4c(cc1c32)C1(c2cc3c5c(c2O4)CCCN5C(C)(C)C=C3CS(=O)(=O)O)c2c(Cl)ccc(Cl)c2C(=O)N1NC(=O)CCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C57H62Cl2F4N4O12S/c1-6-31-28-55(2,3)65-15-7-9-33-49(65)35(31)25-37-51(33)79-52-34-10-8-16-66-50(34)36(32(29-56(66,4)5)30-80(71,72)73)26-38(52)57(37)46-40(59)12-11-39(58)45(46)54(70)67(57)64-43(68)13-17-74-19-21-76-23-24-77-22-20-75-18-14-44(69)78-53-47(62)41(60)27-42(61)48(53)63/h11-12,25-27,29,31H,6-10,13-24,28,30H2,1-5H3,(H,64,68)(H,71,72,73)
InChIKeyMWOIJNBBXSDAIG-UHFFFAOYSA-N
MW1174.10 g/mol
LogP10.13
Rot. Bonds20

About [4',7'-dichloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[3-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]propanoylamino]spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18-heptaene-16,1'-isoindole]-12-yl]methanesulfonic acid

[4',7'-dichloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[3-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]propanoylamino]spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18-heptaene-16,1'-isoindole]-12-yl]methanesulfonic acid (PubChem CID 175615418) has the molecular formula C57H62Cl2F4N4O12S and a molecular weight of 1174.10 g/mol. Its IUPAC name is [4',7'-dichloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[3-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]propanoylamino]spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18-heptaene-16,1'-isoindole]-12-yl]methanesulfonic acid.

Molecular Properties

Compound Name[4',7'-dichloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[3-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]propanoylamino]spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18-heptaene-16,1'-isoindole]-12-yl]methanesulfonic acid
PubChem CID175615418
Molecular FormulaC57H62Cl2F4N4O12S
Molecular Weight1174.10 g/mol
Exact Mass1172.34
IUPAC Name[4',7'-dichloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[3-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]propanoylamino]spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18-heptaene-16,1'-isoindole]-12-yl]methanesulfonic acid
SMILESCCC1CC(C)(C)N2CCCc3c4c(cc1c32)C1(c2cc3c5c(c2O4)CCCN5C(C)(C)C=C3CS(=O)(=O)O)c2c(Cl)ccc(Cl)c2C(=O)N1NC(=O)CCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C57H62Cl2F4N4O12S/c1-6-31-28-55(2,3)65-15-7-9-33-49(65)35(31)25-37-51(33)79-52-34-10-8-16-66-50(34)36(32(29-56(66,4)5)30-80(71,72)73)26-38(52)57(37)46-40(59)12-11-39(58)45(46)54(70)67(57)64-43(68)13-17-74-19-21-76-23-24-77-22-20-75-18-14-44(69)78-53-47(62)41(60)27-42(61)48(53)63/h11-12,25-27,29,31H,6-10,13-24,28,30H2,1-5H3,(H,64,68)(H,71,72,73)
InChIKeyMWOIJNBBXSDAIG-UHFFFAOYSA-N
XLogP10.13
TPSA182.71 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001174.10
LogP ≤ 510.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4',7'-dichloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[3-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]propanoylamino]spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18-heptaene-16,1'-isoindole]-12-yl]methanesulfonic acid?
The IUPAC name of [4',7'-dichloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[3-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]propanoylamino]spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18-heptaene-16,1'-isoindole]-12-yl]methanesulfonic acid (CID 175615418) is [4',7'-dichloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[3-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]propanoylamino]spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18-heptaene-16,1'-isoindole]-12-yl]methanesulfonic acid.
What is the SMILES notation for [4',7'-dichloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[3-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]propanoylamino]spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18-heptaene-16,1'-isoindole]-12-yl]methanesulfonic acid?
The canonical SMILES for [4',7'-dichloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[3-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]propanoylamino]spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18-heptaene-16,1'-isoindole]-12-yl]methanesulfonic acid is CCC1CC(C)(C)N2CCCc3c4c(cc1c32)C1(c2cc3c5c(c2O4)CCCN5C(C)(C)C=C3CS(=O)(=O)O)c2c(Cl)ccc(Cl)c2C(=O)N1NC(=O)CCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F.
What is the InChIKey of [4',7'-dichloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[3-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]propanoylamino]spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18-heptaene-16,1'-isoindole]-12-yl]methanesulfonic acid?
The InChIKey is MWOIJNBBXSDAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H62Cl2F4N4O12S/c1-6-31-28-55(2,3)65-15-7-9-33-49(65)35(31)25-37-51(33)79-52-34-10-8-16-66-50(34)36(32(29-56(66,4)5)30-80(71,72)73)26-38(52)57(37)46-40(59)12-11-39(58)45(46)54(70)67(57)64-43(68)13-17-74-19-21-76-23-24-77-22-20-75-18-14-44(69)78-53-47(62)41(60)27-42(61)48(53)63/h11-12,25-27,29,31H,6-10,13-24,28,30H2,1-5H3,(H,64,68)(H,71,72,73).
What are the key properties of [4',7'-dichloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[3-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]propanoylamino]spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18-heptaene-16,1'-isoindole]-12-yl]methanesulfonic acid?
[4',7'-dichloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[3-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]propanoylamino]spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18-heptaene-16,1'-isoindole]-12-yl]methanesulfonic acid has a molecular weight of 1174.10 g/mol, XLogP of 10.13, 20 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4',7'-dichloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[3-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]propanoylamino]spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18-heptaene-16,1'-isoindole]-12-yl]methanesulfonic acid is sourced from PubChem (CID 175615418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).