4-[2-(4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-[2-[3-[5-[2-[5-[2-[3-(4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)benzoyl]oxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)benzoyl]oxyphenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-4-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)benzoyl]oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]carbonyl-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid

C120H92F6N4O37 — CID 134571808

IUPAC4-[2-(4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-[2-[3-[5-[2-[5-[2-[3-(4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)benzoyl]oxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)benzoyl]oxyphenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-4-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)benzoyl]oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]carbonyl-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid
SMILESC=CC(=O)OCCOC(=O)c1cc(C(=O)Oc2ccc(C(C)(c3ccc(OC(=O)c4ccc(C(=O)O)c(C(=O)OCCOC(=O)C=C)c4)c(N4C(=O)c5ccc(Oc6ccc7c(c6)C(=O)N(c6cc(C(C)(c8ccc(OC(=O)c9ccc(C(=O)O)c(C(=O)OCCOC(=O)C=C)c9)c(N9CC%10C%11C=CC(C%11)C%10C9)c8)C(F)(F)F)ccc6OC(=O)c6ccc(C(=O)O)c(C(=O)OCCOC(=O)C=C)c6)C7=O)cc5C4=O)c3)C(F)(F)F)cc2N2CC3C4C=CC(C4)C3C2)ccc1C(=O)O
InChIInChI=1S/C120H92F6N4O37/c1-7-97(131)155-35-39-159-113(151)81-45-63(15-25-75(81)105(139)140)109(147)164-93-31-19-67(49-89(93)127-55-85-59-11-12-60(43-59)86(85)56-127)117(5,119(121,122)123)69-21-33-95(166-111(149)65-17-27-77(107(143)144)83(47-65)115(153)161-41-37-157-99(133)9-3)91(51-69)129-101(135)73-29-23-71(53-79(73)103(129)137)163-72-24-30-74-80(54-72)104(138)130(102(74)136)92-52-70(22-34-96(92)167-112(150)66-18-28-78(108(145)146)84(48-66)116(154)162-42-38-158-100(134)10-4)118(6,120(124,125)126)68-20-32-94(90(50-68)128-57-87-61-13-14-62(44-61)88(87)58-128)165-110(148)64-16-26-76(106(141)142)82(46-64)114(152)160-40-36-156-98(132)8-2/h7-34,45-54,59-62,85-88H,1-4,35-44,55-58H2,5-6H3,(H,139,140)(H,141,142)(H,143,144)(H,145,146)
InChIKeyOSVLKHFGOJFXNC-UHFFFAOYSA-N
MW2296.03 g/mol
LogP16.55
Rot. Bonds42

About 4-[2-(4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-[2-[3-[5-[2-[5-[2-[3-(4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)benzoyl]oxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)benzoyl]oxyphenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-4-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)benzoyl]oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]carbonyl-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid

4-[2-(4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-[2-[3-[5-[2-[5-[2-[3-(4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)benzoyl]oxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)benzoyl]oxyphenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-4-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)benzoyl]oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]carbonyl-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid (PubChem CID 134571808) has the molecular formula C120H92F6N4O37 and a molecular weight of 2296.03 g/mol. Its IUPAC name is 4-[2-(4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-[2-[3-[5-[2-[5-[2-[3-(4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)benzoyl]oxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)benzoyl]oxyphenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-4-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)benzoyl]oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]carbonyl-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid.

Molecular Properties

Compound Name4-[2-(4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-[2-[3-[5-[2-[5-[2-[3-(4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)benzoyl]oxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)benzoyl]oxyphenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-4-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)benzoyl]oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]carbonyl-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid
PubChem CID134571808
Molecular FormulaC120H92F6N4O37
Molecular Weight2296.03 g/mol
Exact Mass2294.53
IUPAC Name4-[2-(4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-[2-[3-[5-[2-[5-[2-[3-(4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)benzoyl]oxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)benzoyl]oxyphenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-4-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)benzoyl]oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]carbonyl-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid
SMILESC=CC(=O)OCCOC(=O)c1cc(C(=O)Oc2ccc(C(C)(c3ccc(OC(=O)c4ccc(C(=O)O)c(C(=O)OCCOC(=O)C=C)c4)c(N4C(=O)c5ccc(Oc6ccc7c(c6)C(=O)N(c6cc(C(C)(c8ccc(OC(=O)c9ccc(C(=O)O)c(C(=O)OCCOC(=O)C=C)c9)c(N9CC%10C%11C=CC(C%11)C%10C9)c8)C(F)(F)F)ccc6OC(=O)c6ccc(C(=O)O)c(C(=O)OCCOC(=O)C=C)c6)C7=O)cc5C4=O)c3)C(F)(F)F)cc2N2CC3C4C=CC(C4)C3C2)ccc1C(=O)O
InChIInChI=1S/C120H92F6N4O37/c1-7-97(131)155-35-39-159-113(151)81-45-63(15-25-75(81)105(139)140)109(147)164-93-31-19-67(49-89(93)127-55-85-59-11-12-60(43-59)86(85)56-127)117(5,119(121,122)123)69-21-33-95(166-111(149)65-17-27-77(107(143)144)83(47-65)115(153)161-41-37-157-99(133)9-3)91(51-69)129-101(135)73-29-23-71(53-79(73)103(129)137)163-72-24-30-74-80(54-72)104(138)130(102(74)136)92-52-70(22-34-96(92)167-112(150)66-18-28-78(108(145)146)84(48-66)116(154)162-42-38-158-100(134)10-4)118(6,120(124,125)126)68-20-32-94(90(50-68)128-57-87-61-13-14-62(44-61)88(87)58-128)165-110(148)64-16-26-76(106(141)142)82(46-64)114(152)160-40-36-156-98(132)8-2/h7-34,45-54,59-62,85-88H,1-4,35-44,55-58H2,5-6H3,(H,139,140)(H,141,142)(H,143,144)(H,145,146)
InChIKeyOSVLKHFGOJFXNC-UHFFFAOYSA-N
XLogP16.55
TPSA555.27 Ų
H-Bond Donors4
H-Bond Acceptors35
Rotatable Bonds42
Heavy Atoms167
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002296.03
LogP ≤ 516.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 4-[2-(4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-[2-[3-[5-[2-[5-[2-[3-(4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)benzoyl]oxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)benzoyl]oxyphenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-4-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)benzoyl]oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]carbonyl-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-[2-[3-[5-[2-[5-[2-[3-(4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)benzoyl]oxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)benzoyl]oxyphenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-4-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)benzoyl]oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]carbonyl-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid?
The IUPAC name of 4-[2-(4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-[2-[3-[5-[2-[5-[2-[3-(4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)benzoyl]oxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)benzoyl]oxyphenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-4-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)benzoyl]oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]carbonyl-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid (CID 134571808) is 4-[2-(4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-[2-[3-[5-[2-[5-[2-[3-(4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)benzoyl]oxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)benzoyl]oxyphenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-4-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)benzoyl]oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]carbonyl-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid.
What is the SMILES notation for 4-[2-(4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-[2-[3-[5-[2-[5-[2-[3-(4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)benzoyl]oxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)benzoyl]oxyphenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-4-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)benzoyl]oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]carbonyl-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid?
The canonical SMILES for 4-[2-(4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-[2-[3-[5-[2-[5-[2-[3-(4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)benzoyl]oxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)benzoyl]oxyphenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-4-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)benzoyl]oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]carbonyl-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid is C=CC(=O)OCCOC(=O)c1cc(C(=O)Oc2ccc(C(C)(c3ccc(OC(=O)c4ccc(C(=O)O)c(C(=O)OCCOC(=O)C=C)c4)c(N4C(=O)c5ccc(Oc6ccc7c(c6)C(=O)N(c6cc(C(C)(c8ccc(OC(=O)c9ccc(C(=O)O)c(C(=O)OCCOC(=O)C=C)c9)c(N9CC%10C%11C=CC(C%11)C%10C9)c8)C(F)(F)F)ccc6OC(=O)c6ccc(C(=O)O)c(C(=O)OCCOC(=O)C=C)c6)C7=O)cc5C4=O)c3)C(F)(F)F)cc2N2CC3C4C=CC(C4)C3C2)ccc1C(=O)O.
What is the InChIKey of 4-[2-(4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-[2-[3-[5-[2-[5-[2-[3-(4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)benzoyl]oxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)benzoyl]oxyphenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-4-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)benzoyl]oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]carbonyl-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid?
The InChIKey is OSVLKHFGOJFXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C120H92F6N4O37/c1-7-97(131)155-35-39-159-113(151)81-45-63(15-25-75(81)105(139)140)109(147)164-93-31-19-67(49-89(93)127-55-85-59-11-12-60(43-59)86(85)56-127)117(5,119(121,122)123)69-21-33-95(166-111(149)65-17-27-77(107(143)144)83(47-65)115(153)161-41-37-157-99(133)9-3)91(51-69)129-101(135)73-29-23-71(53-79(73)103(129)137)163-72-24-30-74-80(54-72)104(138)130(102(74)136)92-52-70(22-34-96(92)167-112(150)66-18-28-78(108(145)146)84(48-66)116(154)162-42-38-158-100(134)10-4)118(6,120(124,125)126)68-20-32-94(90(50-68)128-57-87-61-13-14-62(44-61)88(87)58-128)165-110(148)64-16-26-76(106(141)142)82(46-64)114(152)160-40-36-156-98(132)8-2/h7-34,45-54,59-62,85-88H,1-4,35-44,55-58H2,5-6H3,(H,139,140)(H,141,142)(H,143,144)(H,145,146).
What are the key properties of 4-[2-(4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-[2-[3-[5-[2-[5-[2-[3-(4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)benzoyl]oxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)benzoyl]oxyphenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-4-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)benzoyl]oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]carbonyl-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid?
4-[2-(4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-[2-[3-[5-[2-[5-[2-[3-(4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)benzoyl]oxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)benzoyl]oxyphenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-4-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)benzoyl]oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]carbonyl-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid has a molecular weight of 2296.03 g/mol, XLogP of 16.55, 42 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-[2-[3-[5-[2-[5-[2-[3-(4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)benzoyl]oxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)benzoyl]oxyphenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-4-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)benzoyl]oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]carbonyl-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid is sourced from PubChem (CID 134571808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).