5-[4-carboxy-3-[[4-[4-[[2-carboxy-5-[4-carboxy-3-(methylcarbamoyl)phenoxy]benzoyl]amino]phenoxy]phenyl]carbamoyl]phenoxy]-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid

C61H43F6N5O17 — CID 58480895

IUPAC5-[4-carboxy-3-[[4-[4-[[2-carboxy-5-[4-carboxy-3-(methylcarbamoyl)phenoxy]benzoyl]amino]phenoxy]phenyl]carbamoyl]phenoxy]-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid
SMILESCNC(=O)c1cc(Oc2ccc(C(=O)O)c(C(=O)Nc3ccc(Oc4ccc(NC(=O)c5cc(Oc6ccc(C(=O)Nc7ccc(C(c8ccc(NC)c(O)c8)(C(F)(F)F)C(F)(F)F)cc7O)c(C(=O)O)c6)ccc5C(=O)O)cc4)cc3)c2)ccc1C(=O)O
InChIInChI=1S/C61H43F6N5O17/c1-68-47-21-3-29(23-49(47)73)59(60(62,63)64,61(65,66)67)30-4-22-48(50(74)24-30)72-52(76)39-17-13-38(28-46(39)58(85)86)89-37-16-20-42(57(83)84)45(27-37)54(78)71-32-7-11-34(12-8-32)87-33-9-5-31(6-10-33)70-53(77)44-26-36(15-19-41(44)56(81)82)88-35-14-18-40(55(79)80)43(25-35)51(75)69-2/h3-28,68,73-74H,1-2H3,(H,69,75)(H,70,77)(H,71,78)(H,72,76)(H,79,80)(H,81,82)(H,83,84)(H,85,86)
InChIKeyZKTISDPSESDEFM-UHFFFAOYSA-N
MW1232.02 g/mol
LogP11.84
Rot. Bonds20

About 5-[4-carboxy-3-[[4-[4-[[2-carboxy-5-[4-carboxy-3-(methylcarbamoyl)phenoxy]benzoyl]amino]phenoxy]phenyl]carbamoyl]phenoxy]-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid

5-[4-carboxy-3-[[4-[4-[[2-carboxy-5-[4-carboxy-3-(methylcarbamoyl)phenoxy]benzoyl]amino]phenoxy]phenyl]carbamoyl]phenoxy]-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid (PubChem CID 58480895) has the molecular formula C61H43F6N5O17 and a molecular weight of 1232.02 g/mol. Its IUPAC name is 5-[4-carboxy-3-[[4-[4-[[2-carboxy-5-[4-carboxy-3-(methylcarbamoyl)phenoxy]benzoyl]amino]phenoxy]phenyl]carbamoyl]phenoxy]-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name5-[4-carboxy-3-[[4-[4-[[2-carboxy-5-[4-carboxy-3-(methylcarbamoyl)phenoxy]benzoyl]amino]phenoxy]phenyl]carbamoyl]phenoxy]-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid
PubChem CID58480895
Molecular FormulaC61H43F6N5O17
Molecular Weight1232.02 g/mol
Exact Mass1231.26
IUPAC Name5-[4-carboxy-3-[[4-[4-[[2-carboxy-5-[4-carboxy-3-(methylcarbamoyl)phenoxy]benzoyl]amino]phenoxy]phenyl]carbamoyl]phenoxy]-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid
SMILESCNC(=O)c1cc(Oc2ccc(C(=O)O)c(C(=O)Nc3ccc(Oc4ccc(NC(=O)c5cc(Oc6ccc(C(=O)Nc7ccc(C(c8ccc(NC)c(O)c8)(C(F)(F)F)C(F)(F)F)cc7O)c(C(=O)O)c6)ccc5C(=O)O)cc4)cc3)c2)ccc1C(=O)O
InChIInChI=1S/C61H43F6N5O17/c1-68-47-21-3-29(23-49(47)73)59(60(62,63)64,61(65,66)67)30-4-22-48(50(74)24-30)72-52(76)39-17-13-38(28-46(39)58(85)86)89-37-16-20-42(57(83)84)45(27-37)54(78)71-32-7-11-34(12-8-32)87-33-9-5-31(6-10-33)70-53(77)44-26-36(15-19-41(44)56(81)82)88-35-14-18-40(55(79)80)43(25-35)51(75)69-2/h3-28,68,73-74H,1-2H3,(H,69,75)(H,70,77)(H,71,78)(H,72,76)(H,79,80)(H,81,82)(H,83,84)(H,85,86)
InChIKeyZKTISDPSESDEFM-UHFFFAOYSA-N
XLogP11.84
TPSA345.78 Ų
H-Bond Donors11
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001232.02
LogP ≤ 511.84
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5-[4-carboxy-3-[[4-[4-[[2-carboxy-5-[4-carboxy-3-(methylcarbamoyl)phenoxy]benzoyl]amino]phenoxy]phenyl]carbamoyl]phenoxy]-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-carboxy-3-[[4-[4-[[2-carboxy-5-[4-carboxy-3-(methylcarbamoyl)phenoxy]benzoyl]amino]phenoxy]phenyl]carbamoyl]phenoxy]-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid?
The IUPAC name of 5-[4-carboxy-3-[[4-[4-[[2-carboxy-5-[4-carboxy-3-(methylcarbamoyl)phenoxy]benzoyl]amino]phenoxy]phenyl]carbamoyl]phenoxy]-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid (CID 58480895) is 5-[4-carboxy-3-[[4-[4-[[2-carboxy-5-[4-carboxy-3-(methylcarbamoyl)phenoxy]benzoyl]amino]phenoxy]phenyl]carbamoyl]phenoxy]-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 5-[4-carboxy-3-[[4-[4-[[2-carboxy-5-[4-carboxy-3-(methylcarbamoyl)phenoxy]benzoyl]amino]phenoxy]phenyl]carbamoyl]phenoxy]-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 5-[4-carboxy-3-[[4-[4-[[2-carboxy-5-[4-carboxy-3-(methylcarbamoyl)phenoxy]benzoyl]amino]phenoxy]phenyl]carbamoyl]phenoxy]-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid is CNC(=O)c1cc(Oc2ccc(C(=O)O)c(C(=O)Nc3ccc(Oc4ccc(NC(=O)c5cc(Oc6ccc(C(=O)Nc7ccc(C(c8ccc(NC)c(O)c8)(C(F)(F)F)C(F)(F)F)cc7O)c(C(=O)O)c6)ccc5C(=O)O)cc4)cc3)c2)ccc1C(=O)O.
What is the InChIKey of 5-[4-carboxy-3-[[4-[4-[[2-carboxy-5-[4-carboxy-3-(methylcarbamoyl)phenoxy]benzoyl]amino]phenoxy]phenyl]carbamoyl]phenoxy]-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid?
The InChIKey is ZKTISDPSESDEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H43F6N5O17/c1-68-47-21-3-29(23-49(47)73)59(60(62,63)64,61(65,66)67)30-4-22-48(50(74)24-30)72-52(76)39-17-13-38(28-46(39)58(85)86)89-37-16-20-42(57(83)84)45(27-37)54(78)71-32-7-11-34(12-8-32)87-33-9-5-31(6-10-33)70-53(77)44-26-36(15-19-41(44)56(81)82)88-35-14-18-40(55(79)80)43(25-35)51(75)69-2/h3-28,68,73-74H,1-2H3,(H,69,75)(H,70,77)(H,71,78)(H,72,76)(H,79,80)(H,81,82)(H,83,84)(H,85,86).
What are the key properties of 5-[4-carboxy-3-[[4-[4-[[2-carboxy-5-[4-carboxy-3-(methylcarbamoyl)phenoxy]benzoyl]amino]phenoxy]phenyl]carbamoyl]phenoxy]-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid?
5-[4-carboxy-3-[[4-[4-[[2-carboxy-5-[4-carboxy-3-(methylcarbamoyl)phenoxy]benzoyl]amino]phenoxy]phenyl]carbamoyl]phenoxy]-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid has a molecular weight of 1232.02 g/mol, XLogP of 11.84, 20 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-carboxy-3-[[4-[4-[[2-carboxy-5-[4-carboxy-3-(methylcarbamoyl)phenoxy]benzoyl]amino]phenoxy]phenyl]carbamoyl]phenoxy]-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 58480895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).