5-[(3R)-3-[(3,5-difluorophenyl)methylcarbamoyl]-2-oxopyrrolidin-1-yl]-N-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butoxy]butoxy]butyl]-1H-indole-2-carboxamide

C46H51F2N7O9 — CID 167004743

IUPAC5-[(3R)-3-[(3,5-difluorophenyl)methylcarbamoyl]-2-oxopyrrolidin-1-yl]-N-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butoxy]butoxy]butyl]-1H-indole-2-carboxamide
SMILESO=C1CCC(N2C(=O)c3ccc(NCCCCOCCCCOCCCCNC(=O)c4cc5cc(N6CC[C@H](C(=O)NCc7cc(F)cc(F)c7)C6=O)ccc5[nH]4)cc3C2=O)C(=O)N1
InChIInChI=1S/C46H51F2N7O9/c47-30-21-28(22-31(48)25-30)27-51-41(57)35-13-16-54(44(35)60)33-8-10-37-29(23-33)24-38(52-37)42(58)50-15-2-4-18-64-20-6-5-19-63-17-3-1-14-49-32-7-9-34-36(26-32)46(62)55(45(34)61)39-11-12-40(56)53-43(39)59/h7-10,21-26,35,39,49,52H,1-6,11-20,27H2,(H,50,58)(H,51,57)(H,53,56,59)/t35-,39?/m1/s1
InChIKeyILHFFCZWRMPPIV-QQKHLPPFSA-N
MW883.95 g/mol
LogP4.73
Rot. Bonds22

About 5-[(3R)-3-[(3,5-difluorophenyl)methylcarbamoyl]-2-oxopyrrolidin-1-yl]-N-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butoxy]butoxy]butyl]-1H-indole-2-carboxamide

5-[(3R)-3-[(3,5-difluorophenyl)methylcarbamoyl]-2-oxopyrrolidin-1-yl]-N-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butoxy]butoxy]butyl]-1H-indole-2-carboxamide (PubChem CID 167004743) has the molecular formula C46H51F2N7O9 and a molecular weight of 883.95 g/mol. Its IUPAC name is 5-[(3R)-3-[(3,5-difluorophenyl)methylcarbamoyl]-2-oxopyrrolidin-1-yl]-N-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butoxy]butoxy]butyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-[(3R)-3-[(3,5-difluorophenyl)methylcarbamoyl]-2-oxopyrrolidin-1-yl]-N-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butoxy]butoxy]butyl]-1H-indole-2-carboxamide
PubChem CID167004743
Molecular FormulaC46H51F2N7O9
Molecular Weight883.95 g/mol
Exact Mass883.37
IUPAC Name5-[(3R)-3-[(3,5-difluorophenyl)methylcarbamoyl]-2-oxopyrrolidin-1-yl]-N-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butoxy]butoxy]butyl]-1H-indole-2-carboxamide
SMILESO=C1CCC(N2C(=O)c3ccc(NCCCCOCCCCOCCCCNC(=O)c4cc5cc(N6CC[C@H](C(=O)NCc7cc(F)cc(F)c7)C6=O)ccc5[nH]4)cc3C2=O)C(=O)N1
InChIInChI=1S/C46H51F2N7O9/c47-30-21-28(22-31(48)25-30)27-51-41(57)35-13-16-54(44(35)60)33-8-10-37-29(23-33)24-38(52-37)42(58)50-15-2-4-18-64-20-6-5-19-63-17-3-1-14-49-32-7-9-34-36(26-32)46(62)55(45(34)61)39-11-12-40(56)53-43(39)59/h7-10,21-26,35,39,49,52H,1-6,11-20,27H2,(H,50,58)(H,51,57)(H,53,56,59)/t35-,39?/m1/s1
InChIKeyILHFFCZWRMPPIV-QQKHLPPFSA-N
XLogP4.73
TPSA208.34 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms64
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500883.95
LogP ≤ 54.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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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Related Compounds

5-[3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[5-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]pentyl]-1H-indole-2-carboxamide
CID 154659318
5-[(3S)-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-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide
CID 154659269
(3S)-N-[(3,5-difluorophenyl)methyl]-1-[2-[16-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-16-oxohexadecanoyl]-1H-indol-5-yl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide;sulfane
CID 163705450
N-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]-1H-indole-2-carboxamide
CID 155020245
5-[3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[17-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-17-oxoheptadecyl]-1H-indole-2-carboxamide
CID 164702408
5-[(3S)-3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide
CID 154659312
N-[(3,5-difluorophenyl)methyl]-1-[2-[4-[2-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexoxy]ethoxy]ethoxy]ethoxy]butanoyl]-1H-indol-5-yl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
CID 163732268
10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]decyl carbamate
CID 175555570
5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl carbamate
CID 175555564
6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexoxy thiohypoiodite
CID 169150145
7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]heptanamide
CID 175446333
methyl 9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]nonanoate
CID 163374317

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-[(3,5-difluorophenyl)methylcarbamoyl]-2-oxopyrrolidin-1-yl]-N-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butoxy]butoxy]butyl]-1H-indole-2-carboxamide?
The IUPAC name of 5-[(3R)-3-[(3,5-difluorophenyl)methylcarbamoyl]-2-oxopyrrolidin-1-yl]-N-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butoxy]butoxy]butyl]-1H-indole-2-carboxamide (CID 167004743) is 5-[(3R)-3-[(3,5-difluorophenyl)methylcarbamoyl]-2-oxopyrrolidin-1-yl]-N-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butoxy]butoxy]butyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-[(3R)-3-[(3,5-difluorophenyl)methylcarbamoyl]-2-oxopyrrolidin-1-yl]-N-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butoxy]butoxy]butyl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-[(3R)-3-[(3,5-difluorophenyl)methylcarbamoyl]-2-oxopyrrolidin-1-yl]-N-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butoxy]butoxy]butyl]-1H-indole-2-carboxamide is O=C1CCC(N2C(=O)c3ccc(NCCCCOCCCCOCCCCNC(=O)c4cc5cc(N6CC[C@H](C(=O)NCc7cc(F)cc(F)c7)C6=O)ccc5[nH]4)cc3C2=O)C(=O)N1.
What is the InChIKey of 5-[(3R)-3-[(3,5-difluorophenyl)methylcarbamoyl]-2-oxopyrrolidin-1-yl]-N-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butoxy]butoxy]butyl]-1H-indole-2-carboxamide?
The InChIKey is ILHFFCZWRMPPIV-QQKHLPPFSA-N. The full InChI is InChI=1S/C46H51F2N7O9/c47-30-21-28(22-31(48)25-30)27-51-41(57)35-13-16-54(44(35)60)33-8-10-37-29(23-33)24-38(52-37)42(58)50-15-2-4-18-64-20-6-5-19-63-17-3-1-14-49-32-7-9-34-36(26-32)46(62)55(45(34)61)39-11-12-40(56)53-43(39)59/h7-10,21-26,35,39,49,52H,1-6,11-20,27H2,(H,50,58)(H,51,57)(H,53,56,59)/t35-,39?/m1/s1.
What are the key properties of 5-[(3R)-3-[(3,5-difluorophenyl)methylcarbamoyl]-2-oxopyrrolidin-1-yl]-N-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butoxy]butoxy]butyl]-1H-indole-2-carboxamide?
5-[(3R)-3-[(3,5-difluorophenyl)methylcarbamoyl]-2-oxopyrrolidin-1-yl]-N-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butoxy]butoxy]butyl]-1H-indole-2-carboxamide has a molecular weight of 883.95 g/mol, XLogP of 4.73, 22 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-[(3,5-difluorophenyl)methylcarbamoyl]-2-oxopyrrolidin-1-yl]-N-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butoxy]butoxy]butyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 167004743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).