(E)-3-[3-[[4-[[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methylcarbamoyl]-5-phenylphenyl]prop-2-enoic acid

C45H43N7O10 — CID 170790913

IUPAC(E)-3-[3-[[4-[[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methylcarbamoyl]-5-phenylphenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(C(=O)NCc2ccc(OCc3cn(CCOCCOCC(=O)Nc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)nn3)cc2)cc(-c2ccccc2)c1
InChIInChI=1S/C45H43N7O10/c53-40-15-14-39(44(58)48-40)52-26-37-36(45(52)59)7-4-8-38(37)47-41(54)28-61-20-19-60-18-17-51-25-34(49-50-51)27-62-35-12-9-29(10-13-35)24-46-43(57)33-22-30(11-16-42(55)56)21-32(23-33)31-5-2-1-3-6-31/h1-13,16,21-23,25,39H,14-15,17-20,24,26-28H2,(H,46,57)(H,47,54)(H,55,56)(H,48,53,58)/b16-11+
InChIKeyWAVPKLNVEGDDGC-LFIBNONCSA-N
MW841.88 g/mol
LogP3.98
Rot. Bonds19

About (E)-3-[3-[[4-[[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methylcarbamoyl]-5-phenylphenyl]prop-2-enoic acid

(E)-3-[3-[[4-[[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methylcarbamoyl]-5-phenylphenyl]prop-2-enoic acid (PubChem CID 170790913) has the molecular formula C45H43N7O10 and a molecular weight of 841.88 g/mol. Its IUPAC name is (E)-3-[3-[[4-[[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methylcarbamoyl]-5-phenylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[[4-[[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methylcarbamoyl]-5-phenylphenyl]prop-2-enoic acid
PubChem CID170790913
Molecular FormulaC45H43N7O10
Molecular Weight841.88 g/mol
Exact Mass841.31
IUPAC Name(E)-3-[3-[[4-[[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methylcarbamoyl]-5-phenylphenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(C(=O)NCc2ccc(OCc3cn(CCOCCOCC(=O)Nc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)nn3)cc2)cc(-c2ccccc2)c1
InChIInChI=1S/C45H43N7O10/c53-40-15-14-39(44(58)48-40)52-26-37-36(45(52)59)7-4-8-38(37)47-41(54)28-61-20-19-60-18-17-51-25-34(49-50-51)27-62-35-12-9-29(10-13-35)24-46-43(57)33-22-30(11-16-42(55)56)21-32(23-33)31-5-2-1-3-6-31/h1-13,16,21-23,25,39H,14-15,17-20,24,26-28H2,(H,46,57)(H,47,54)(H,55,56)(H,48,53,58)/b16-11+
InChIKeyWAVPKLNVEGDDGC-LFIBNONCSA-N
XLogP3.98
TPSA220.38 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.88
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (E)-3-[3-[[4-[[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methylcarbamoyl]-5-phenylphenyl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[[4-[[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methylcarbamoyl]-5-phenylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[[4-[[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methylcarbamoyl]-5-phenylphenyl]prop-2-enoic acid (CID 170790913) is (E)-3-[3-[[4-[[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methylcarbamoyl]-5-phenylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[[4-[[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methylcarbamoyl]-5-phenylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[[4-[[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methylcarbamoyl]-5-phenylphenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc(C(=O)NCc2ccc(OCc3cn(CCOCCOCC(=O)Nc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)nn3)cc2)cc(-c2ccccc2)c1.
What is the InChIKey of (E)-3-[3-[[4-[[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methylcarbamoyl]-5-phenylphenyl]prop-2-enoic acid?
The InChIKey is WAVPKLNVEGDDGC-LFIBNONCSA-N. The full InChI is InChI=1S/C45H43N7O10/c53-40-15-14-39(44(58)48-40)52-26-37-36(45(52)59)7-4-8-38(37)47-41(54)28-61-20-19-60-18-17-51-25-34(49-50-51)27-62-35-12-9-29(10-13-35)24-46-43(57)33-22-30(11-16-42(55)56)21-32(23-33)31-5-2-1-3-6-31/h1-13,16,21-23,25,39H,14-15,17-20,24,26-28H2,(H,46,57)(H,47,54)(H,55,56)(H,48,53,58)/b16-11+.
What are the key properties of (E)-3-[3-[[4-[[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methylcarbamoyl]-5-phenylphenyl]prop-2-enoic acid?
(E)-3-[3-[[4-[[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methylcarbamoyl]-5-phenylphenyl]prop-2-enoic acid has a molecular weight of 841.88 g/mol, XLogP of 3.98, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[[4-[[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methylcarbamoyl]-5-phenylphenyl]prop-2-enoic acid is sourced from PubChem (CID 170790913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).