N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-N'-[2-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]pentanediamide

C50H59N7O10 — CID 155445563

IUPACN-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-N'-[2-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]pentanediamide
SMILESO=C(CCCC(=O)NCCc1ccc(N2C[C@@H]3C[C@H]2CN3/C=C/C(=O)c2ccccc2O)cc1)NCCCCCCCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C50H59N7O10/c58-40-13-6-5-11-37(40)41(59)24-28-55-30-36-29-35(55)31-56(36)34-19-17-33(18-20-34)23-27-53-44(61)16-10-15-43(60)51-25-7-3-1-2-4-8-26-52-46(63)32-67-42-14-9-12-38-47(42)50(66)57(49(38)65)39-21-22-45(62)54-48(39)64/h5-6,9,11-14,17-20,24,28,35-36,39,58H,1-4,7-8,10,15-16,21-23,25-27,29-32H2,(H,51,60)(H,52,63)(H,53,61)(H,54,62,64)/b28-24+/t35-,36-,39?/m0/s1
InChIKeyGOXQNOOPWRFOAS-FDDGGUDSSA-N
MW918.06 g/mol
LogP3.93
Rot. Bonds24

About N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-N'-[2-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]pentanediamide

N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-N'-[2-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]pentanediamide (PubChem CID 155445563) has the molecular formula C50H59N7O10 and a molecular weight of 918.06 g/mol. Its IUPAC name is N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-N'-[2-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]pentanediamide.

Molecular Properties

Compound NameN-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-N'-[2-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]pentanediamide
PubChem CID155445563
Molecular FormulaC50H59N7O10
Molecular Weight918.06 g/mol
Exact Mass917.43
IUPAC NameN-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-N'-[2-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]pentanediamide
SMILESO=C(CCCC(=O)NCCc1ccc(N2C[C@@H]3C[C@H]2CN3/C=C/C(=O)c2ccccc2O)cc1)NCCCCCCCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C50H59N7O10/c58-40-13-6-5-11-37(40)41(59)24-28-55-30-36-29-35(55)31-56(36)34-19-17-33(18-20-34)23-27-53-44(61)16-10-15-43(60)51-25-7-3-1-2-4-8-26-52-46(63)32-67-42-14-9-12-38-47(42)50(66)57(49(38)65)39-21-22-45(62)54-48(39)64/h5-6,9,11-14,17-20,24,28,35-36,39,58H,1-4,7-8,10,15-16,21-23,25-27,29-32H2,(H,51,60)(H,52,63)(H,53,61)(H,54,62,64)/b28-24+/t35-,36-,39?/m0/s1
InChIKeyGOXQNOOPWRFOAS-FDDGGUDSSA-N
XLogP3.93
TPSA223.86 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.06
LogP ≤ 53.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-N'-[2-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]pentanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-N'-[2-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]pentanediamide?
The IUPAC name of N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-N'-[2-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]pentanediamide (CID 155445563) is N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-N'-[2-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]pentanediamide.
What is the SMILES notation for N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-N'-[2-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]pentanediamide?
The canonical SMILES for N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-N'-[2-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]pentanediamide is O=C(CCCC(=O)NCCc1ccc(N2C[C@@H]3C[C@H]2CN3/C=C/C(=O)c2ccccc2O)cc1)NCCCCCCCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-N'-[2-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]pentanediamide?
The InChIKey is GOXQNOOPWRFOAS-FDDGGUDSSA-N. The full InChI is InChI=1S/C50H59N7O10/c58-40-13-6-5-11-37(40)41(59)24-28-55-30-36-29-35(55)31-56(36)34-19-17-33(18-20-34)23-27-53-44(61)16-10-15-43(60)51-25-7-3-1-2-4-8-26-52-46(63)32-67-42-14-9-12-38-47(42)50(66)57(49(38)65)39-21-22-45(62)54-48(39)64/h5-6,9,11-14,17-20,24,28,35-36,39,58H,1-4,7-8,10,15-16,21-23,25-27,29-32H2,(H,51,60)(H,52,63)(H,53,61)(H,54,62,64)/b28-24+/t35-,36-,39?/m0/s1.
What are the key properties of N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-N'-[2-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]pentanediamide?
N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-N'-[2-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]pentanediamide has a molecular weight of 918.06 g/mol, XLogP of 3.93, 24 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-N'-[2-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]pentanediamide is sourced from PubChem (CID 155445563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).