[4',7'-dichloro-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]-20-(sulfomethyl)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),13,18,20-heptaene-16,1'-isoindole]-12-yl]methanesulfonic acid

C56H60Cl2F4N4O15S2 — CID 175616069

IUPAC[4',7'-dichloro-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]-20-(sulfomethyl)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),13,18,20-heptaene-16,1'-isoindole]-12-yl]methanesulfonic acid
SMILESCC1(C)C=C(CS(=O)(=O)O)c2cc3c(c4c2N1CCC4)Oc1c(cc2c4c1CCCN4C(C)(C)CC2CS(=O)(=O)O)C31c2c(Cl)ccc(Cl)c2C(=O)N1NC(=O)CCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C56H60Cl2F4N4O15S2/c1-54(2)26-30(28-82(70,71)72)34-23-36-50(32-7-5-13-64(54)48(32)34)81-51-33-8-6-14-65-49(33)35(31(27-55(65,3)4)29-83(73,74)75)24-37(51)56(36)45-39(58)10-9-38(57)44(45)53(69)66(56)63-42(67)11-15-76-17-19-78-21-22-79-20-18-77-16-12-43(68)80-52-46(61)40(59)25-41(60)47(52)62/h9-10,23-26,31H,5-8,11-22,27-29H2,1-4H3,(H,63,67)(H,70,71,72)(H,73,74,75)
InChIKeySVGNBIVLBXMNSS-UHFFFAOYSA-N
MW1240.14 g/mol
LogP8.61
Rot. Bonds21

About [4',7'-dichloro-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]-20-(sulfomethyl)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),13,18,20-heptaene-16,1'-isoindole]-12-yl]methanesulfonic acid

[4',7'-dichloro-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]-20-(sulfomethyl)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),13,18,20-heptaene-16,1'-isoindole]-12-yl]methanesulfonic acid (PubChem CID 175616069) has the molecular formula C56H60Cl2F4N4O15S2 and a molecular weight of 1240.14 g/mol. Its IUPAC name is [4',7'-dichloro-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]-20-(sulfomethyl)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),13,18,20-heptaene-16,1'-isoindole]-12-yl]methanesulfonic acid.

Molecular Properties

Compound Name[4',7'-dichloro-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]-20-(sulfomethyl)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),13,18,20-heptaene-16,1'-isoindole]-12-yl]methanesulfonic acid
PubChem CID175616069
Molecular FormulaC56H60Cl2F4N4O15S2
Molecular Weight1240.14 g/mol
Exact Mass1238.28
IUPAC Name[4',7'-dichloro-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]-20-(sulfomethyl)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),13,18,20-heptaene-16,1'-isoindole]-12-yl]methanesulfonic acid
SMILESCC1(C)C=C(CS(=O)(=O)O)c2cc3c(c4c2N1CCC4)Oc1c(cc2c4c1CCCN4C(C)(C)CC2CS(=O)(=O)O)C31c2c(Cl)ccc(Cl)c2C(=O)N1NC(=O)CCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C56H60Cl2F4N4O15S2/c1-54(2)26-30(28-82(70,71)72)34-23-36-50(32-7-5-13-64(54)48(32)34)81-51-33-8-6-14-65-49(33)35(31(27-55(65,3)4)29-83(73,74)75)24-37(51)56(36)45-39(58)10-9-38(57)44(45)53(69)66(56)63-42(67)11-15-76-17-19-78-21-22-79-20-18-77-16-12-43(68)80-52-46(61)40(59)25-41(60)47(52)62/h9-10,23-26,31H,5-8,11-22,27-29H2,1-4H3,(H,63,67)(H,70,71,72)(H,73,74,75)
InChIKeySVGNBIVLBXMNSS-UHFFFAOYSA-N
XLogP8.61
TPSA237.08 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001240.14
LogP ≤ 58.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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'}

Analyze [4',7'-dichloro-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]-20-(sulfomethyl)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),13,18,20-heptaene-16,1'-isoindole]-12-yl]methanesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4',7'-dichloro-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]-20-(sulfomethyl)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),13,18,20-heptaene-16,1'-isoindole]-12-yl]methanesulfonic acid?
The IUPAC name of [4',7'-dichloro-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]-20-(sulfomethyl)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),13,18,20-heptaene-16,1'-isoindole]-12-yl]methanesulfonic acid (CID 175616069) is [4',7'-dichloro-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]-20-(sulfomethyl)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),13,18,20-heptaene-16,1'-isoindole]-12-yl]methanesulfonic acid.
What is the SMILES notation for [4',7'-dichloro-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]-20-(sulfomethyl)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),13,18,20-heptaene-16,1'-isoindole]-12-yl]methanesulfonic acid?
The canonical SMILES for [4',7'-dichloro-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]-20-(sulfomethyl)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),13,18,20-heptaene-16,1'-isoindole]-12-yl]methanesulfonic acid is CC1(C)C=C(CS(=O)(=O)O)c2cc3c(c4c2N1CCC4)Oc1c(cc2c4c1CCCN4C(C)(C)CC2CS(=O)(=O)O)C31c2c(Cl)ccc(Cl)c2C(=O)N1NC(=O)CCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F.
What is the InChIKey of [4',7'-dichloro-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]-20-(sulfomethyl)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),13,18,20-heptaene-16,1'-isoindole]-12-yl]methanesulfonic acid?
The InChIKey is SVGNBIVLBXMNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H60Cl2F4N4O15S2/c1-54(2)26-30(28-82(70,71)72)34-23-36-50(32-7-5-13-64(54)48(32)34)81-51-33-8-6-14-65-49(33)35(31(27-55(65,3)4)29-83(73,74)75)24-37(51)56(36)45-39(58)10-9-38(57)44(45)53(69)66(56)63-42(67)11-15-76-17-19-78-21-22-79-20-18-77-16-12-43(68)80-52-46(61)40(59)25-41(60)47(52)62/h9-10,23-26,31H,5-8,11-22,27-29H2,1-4H3,(H,63,67)(H,70,71,72)(H,73,74,75).
What are the key properties of [4',7'-dichloro-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]-20-(sulfomethyl)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),13,18,20-heptaene-16,1'-isoindole]-12-yl]methanesulfonic acid?
[4',7'-dichloro-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]-20-(sulfomethyl)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),13,18,20-heptaene-16,1'-isoindole]-12-yl]methanesulfonic acid has a molecular weight of 1240.14 g/mol, XLogP of 8.61, 21 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4',7'-dichloro-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]-20-(sulfomethyl)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),13,18,20-heptaene-16,1'-isoindole]-12-yl]methanesulfonic acid is sourced from PubChem (CID 175616069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).