N-[(1R)-2-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutoxy]phenyl]ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)furan-2-carboxamide

C49H43N5O9 — CID 171502950

IUPACN-[(1R)-2-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutoxy]phenyl]ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)furan-2-carboxamide
SMILESCC(NC(=O)[C@@H](c1cccnc1)N(C(=O)c1ccco1)c1ccc(-c2ccccc2)cc1)c1ccccc1OCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C49H43N5O9/c1-31(51-46(57)44(34-14-10-26-50-30-34)53(48(59)41-19-11-29-63-41)35-22-20-33(21-23-35)32-12-3-2-4-13-32)36-15-5-6-17-39(36)61-27-7-8-28-62-40-18-9-16-37-43(40)49(60)54(47(37)58)38-24-25-42(55)52-45(38)56/h2-6,9-23,26,29-31,38,44H,7-8,24-25,27-28H2,1H3,(H,51,57)(H,52,55,56)/t31?,38?,44-/m1/s1
InChIKeyXUTFZVAREVFLCF-JPQFFMQDSA-N
MW845.91 g/mol
LogP7.25
Rot. Bonds16

About N-[(1R)-2-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutoxy]phenyl]ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)furan-2-carboxamide

N-[(1R)-2-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutoxy]phenyl]ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)furan-2-carboxamide (PubChem CID 171502950) has the molecular formula C49H43N5O9 and a molecular weight of 845.91 g/mol. Its IUPAC name is N-[(1R)-2-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutoxy]phenyl]ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutoxy]phenyl]ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)furan-2-carboxamide
PubChem CID171502950
Molecular FormulaC49H43N5O9
Molecular Weight845.91 g/mol
Exact Mass845.31
IUPAC NameN-[(1R)-2-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutoxy]phenyl]ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)furan-2-carboxamide
SMILESCC(NC(=O)[C@@H](c1cccnc1)N(C(=O)c1ccco1)c1ccc(-c2ccccc2)cc1)c1ccccc1OCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C49H43N5O9/c1-31(51-46(57)44(34-14-10-26-50-30-34)53(48(59)41-19-11-29-63-41)35-22-20-33(21-23-35)32-12-3-2-4-13-32)36-15-5-6-17-39(36)61-27-7-8-28-62-40-18-9-16-37-43(40)49(60)54(47(37)58)38-24-25-42(55)52-45(38)56/h2-6,9-23,26,29-31,38,44H,7-8,24-25,27-28H2,1H3,(H,51,57)(H,52,55,56)/t31?,38?,44-/m1/s1
InChIKeyXUTFZVAREVFLCF-JPQFFMQDSA-N
XLogP7.25
TPSA177.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.91
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[(1R)-2-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutoxy]phenyl]ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)furan-2-carboxamide with MolForge

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Related Compounds

N-dibenzofuran-3-yl-N-[2-[[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylamino]-2-oxo-1-phenylethyl]amino]-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide
CID 171502902
N-dibenzofuran-3-yl-N-[(1R)-2-[[(1S)-2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-2-oxo-1-phenylethyl]amino]-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide
CID 171502868
N-dibenzofuran-3-yl-N-[(1R)-2-[[(1S)-2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-2-oxo-1-phenylethyl]amino]-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide
CID 171502963
N-dibenzofuran-3-yl-N-[2-[[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octylamino]-2-oxo-1-phenylethyl]amino]-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide
CID 171502987
2-[[(2R)-2-[N-(furan-2-carbonyl)-4-phenylanilino]-2-pyridin-3-ylacetyl]amino]-2-phenylacetic acid
CID 171502910
2-(2,6-dioxopiperidin-3-yl)-4-(11-oxododecoxy)isoindole-1,3-dione
CID 170374507
2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]propanoic acid
CID 175284105
5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoic acid;methane
CID 159948017
N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-piperidin-1-ylphenyl)furan-2-carboxamide
CID 163391787
2-(2,6-dioxopiperidin-3-yl)-4-ethoxyisoindole-1,3-dione;ethane
CID 166167636
3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoic acid
CID 166007679
N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-pyridin-3-ylphenyl)furan-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 53308715

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutoxy]phenyl]ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)furan-2-carboxamide?
The IUPAC name of N-[(1R)-2-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutoxy]phenyl]ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)furan-2-carboxamide (CID 171502950) is N-[(1R)-2-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutoxy]phenyl]ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)furan-2-carboxamide.
What is the SMILES notation for N-[(1R)-2-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutoxy]phenyl]ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)furan-2-carboxamide?
The canonical SMILES for N-[(1R)-2-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutoxy]phenyl]ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)furan-2-carboxamide is CC(NC(=O)[C@@H](c1cccnc1)N(C(=O)c1ccco1)c1ccc(-c2ccccc2)cc1)c1ccccc1OCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of N-[(1R)-2-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutoxy]phenyl]ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)furan-2-carboxamide?
The InChIKey is XUTFZVAREVFLCF-JPQFFMQDSA-N. The full InChI is InChI=1S/C49H43N5O9/c1-31(51-46(57)44(34-14-10-26-50-30-34)53(48(59)41-19-11-29-63-41)35-22-20-33(21-23-35)32-12-3-2-4-13-32)36-15-5-6-17-39(36)61-27-7-8-28-62-40-18-9-16-37-43(40)49(60)54(47(37)58)38-24-25-42(55)52-45(38)56/h2-6,9-23,26,29-31,38,44H,7-8,24-25,27-28H2,1H3,(H,51,57)(H,52,55,56)/t31?,38?,44-/m1/s1.
What are the key properties of N-[(1R)-2-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutoxy]phenyl]ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)furan-2-carboxamide?
N-[(1R)-2-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutoxy]phenyl]ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)furan-2-carboxamide has a molecular weight of 845.91 g/mol, XLogP of 7.25, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutoxy]phenyl]ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)furan-2-carboxamide is sourced from PubChem (CID 171502950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).