5-[3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide

C44H45F2N7O13 — CID 154659264

IUPAC5-[3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide
SMILESO=C(COc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCOCCOCCOCCNC(=O)c1cc2cc(N3CCC(O)(C(=O)NCc4cc(F)cc(F)c4)C3=O)ccc2[nH]1
InChIInChI=1S/C44H45F2N7O13/c45-27-17-25(18-28(46)21-27)23-49-42(60)44(62)7-10-52(43(44)61)29-1-4-33-26(19-29)20-34(50-33)38(56)48-9-12-64-14-16-65-15-13-63-11-8-47-37(55)24-66-30-2-3-31-32(22-30)41(59)53(40(31)58)35-5-6-36(54)51-39(35)57/h1-4,17-22,35,50,62H,5-16,23-24H2,(H,47,55)(H,48,56)(H,49,60)(H,51,54,57)
InChIKeyGOCLCSFTDTVRCY-UHFFFAOYSA-N
MW917.88 g/mol
LogP0.61
Rot. Bonds21

About 5-[3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide

5-[3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide (PubChem CID 154659264) has the molecular formula C44H45F2N7O13 and a molecular weight of 917.88 g/mol. Its IUPAC name is 5-[3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-[3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide
PubChem CID154659264
Molecular FormulaC44H45F2N7O13
Molecular Weight917.88 g/mol
Exact Mass917.30
IUPAC Name5-[3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide
SMILESO=C(COc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCOCCOCCOCCNC(=O)c1cc2cc(N3CCC(O)(C(=O)NCc4cc(F)cc(F)c4)C3=O)ccc2[nH]1
InChIInChI=1S/C44H45F2N7O13/c45-27-17-25(18-28(46)21-27)23-49-42(60)44(62)7-10-52(43(44)61)29-1-4-33-26(19-29)20-34(50-33)38(56)48-9-12-64-14-16-65-15-13-63-11-8-47-37(55)24-66-30-2-3-31-32(22-30)41(59)53(40(31)58)35-5-6-36(54)51-39(35)57/h1-4,17-22,35,50,62H,5-16,23-24H2,(H,47,55)(H,48,56)(H,49,60)(H,51,54,57)
InChIKeyGOCLCSFTDTVRCY-UHFFFAOYSA-N
XLogP0.61
TPSA264.10 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500917.88
LogP ≤ 50.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide?
The IUPAC name of 5-[3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide (CID 154659264) is 5-[3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-[3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-[3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide is O=C(COc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCOCCOCCOCCNC(=O)c1cc2cc(N3CCC(O)(C(=O)NCc4cc(F)cc(F)c4)C3=O)ccc2[nH]1.
What is the InChIKey of 5-[3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide?
The InChIKey is GOCLCSFTDTVRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45F2N7O13/c45-27-17-25(18-28(46)21-27)23-49-42(60)44(62)7-10-52(43(44)61)29-1-4-33-26(19-29)20-34(50-33)38(56)48-9-12-64-14-16-65-15-13-63-11-8-47-37(55)24-66-30-2-3-31-32(22-30)41(59)53(40(31)58)35-5-6-36(54)51-39(35)57/h1-4,17-22,35,50,62H,5-16,23-24H2,(H,47,55)(H,48,56)(H,49,60)(H,51,54,57).
What are the key properties of 5-[3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide?
5-[3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide has a molecular weight of 917.88 g/mol, XLogP of 0.61, 21 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 154659264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).