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

C50H63N7O9 — CID 155445554

IUPACN-[8-[[2-[2-(1-amino-1-oxopentan-2-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-N'-[2-[3-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]pentanediamide
SMILESCCCC(C(N)=O)N1C(=O)c2cccc(OCC(=O)NCCCCCCCCNC(=O)CCCC(=O)NCCc3cccc(N4C[C@H]5C[C@@H]4CN5/C=C/C(=O)c4ccccc4O)c3)c2C1=O
InChIInChI=1S/C50H63N7O9/c1-2-14-40(48(51)63)57-49(64)39-18-12-20-43(47(39)50(57)65)66-33-46(62)53-26-10-6-4-3-5-9-25-52-44(60)21-13-22-45(61)54-27-23-34-15-11-16-35(29-34)56-32-36-30-37(56)31-55(36)28-24-42(59)38-17-7-8-19-41(38)58/h7-8,11-12,15-20,24,28-29,36-37,40,58H,2-6,9-10,13-14,21-23,25-27,30-33H2,1H3,(H2,51,63)(H,52,60)(H,53,62)(H,54,61)/b28-24+/t36-,37-,40?/m1/s1
InChIKeyJXYVVHFQUZVCII-HUXDAVBVSA-N
MW906.09 g/mol
LogP4.78
Rot. Bonds27

About N-[8-[[2-[2-(1-amino-1-oxopentan-2-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-N'-[2-[3-[(1R,4R)-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-(1-amino-1-oxopentan-2-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-N'-[2-[3-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]pentanediamide (PubChem CID 155445554) has the molecular formula C50H63N7O9 and a molecular weight of 906.09 g/mol. Its IUPAC name is N-[8-[[2-[2-(1-amino-1-oxopentan-2-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-N'-[2-[3-[(1R,4R)-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-(1-amino-1-oxopentan-2-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-N'-[2-[3-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]pentanediamide
PubChem CID155445554
Molecular FormulaC50H63N7O9
Molecular Weight906.09 g/mol
Exact Mass905.47
IUPAC NameN-[8-[[2-[2-(1-amino-1-oxopentan-2-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-N'-[2-[3-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]pentanediamide
SMILESCCCC(C(N)=O)N1C(=O)c2cccc(OCC(=O)NCCCCCCCCNC(=O)CCCC(=O)NCCc3cccc(N4C[C@H]5C[C@@H]4CN5/C=C/C(=O)c4ccccc4O)c3)c2C1=O
InChIInChI=1S/C50H63N7O9/c1-2-14-40(48(51)63)57-49(64)39-18-12-20-43(47(39)50(57)65)66-33-46(62)53-26-10-6-4-3-5-9-25-52-44(60)21-13-22-45(61)54-27-23-34-15-11-16-35(29-34)56-32-36-30-37(56)31-55(36)28-24-42(59)38-17-7-8-19-41(38)58/h7-8,11-12,15-20,24,28-29,36-37,40,58H,2-6,9-10,13-14,21-23,25-27,30-33H2,1H3,(H2,51,63)(H,52,60)(H,53,62)(H,54,61)/b28-24+/t36-,37-,40?/m1/s1
InChIKeyJXYVVHFQUZVCII-HUXDAVBVSA-N
XLogP4.78
TPSA220.78 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.09
LogP ≤ 54.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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 N-[8-[[2-[2-(1-amino-1-oxopentan-2-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-N'-[2-[3-[(1R,4R)-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-(1-amino-1-oxopentan-2-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-N'-[2-[3-[(1R,4R)-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-(1-amino-1-oxopentan-2-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-N'-[2-[3-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]pentanediamide (CID 155445554) is N-[8-[[2-[2-(1-amino-1-oxopentan-2-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-N'-[2-[3-[(1R,4R)-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-(1-amino-1-oxopentan-2-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-N'-[2-[3-[(1R,4R)-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-(1-amino-1-oxopentan-2-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-N'-[2-[3-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]pentanediamide is CCCC(C(N)=O)N1C(=O)c2cccc(OCC(=O)NCCCCCCCCNC(=O)CCCC(=O)NCCc3cccc(N4C[C@H]5C[C@@H]4CN5/C=C/C(=O)c4ccccc4O)c3)c2C1=O.
What is the InChIKey of N-[8-[[2-[2-(1-amino-1-oxopentan-2-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-N'-[2-[3-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]pentanediamide?
The InChIKey is JXYVVHFQUZVCII-HUXDAVBVSA-N. The full InChI is InChI=1S/C50H63N7O9/c1-2-14-40(48(51)63)57-49(64)39-18-12-20-43(47(39)50(57)65)66-33-46(62)53-26-10-6-4-3-5-9-25-52-44(60)21-13-22-45(61)54-27-23-34-15-11-16-35(29-34)56-32-36-30-37(56)31-55(36)28-24-42(59)38-17-7-8-19-41(38)58/h7-8,11-12,15-20,24,28-29,36-37,40,58H,2-6,9-10,13-14,21-23,25-27,30-33H2,1H3,(H2,51,63)(H,52,60)(H,53,62)(H,54,61)/b28-24+/t36-,37-,40?/m1/s1.
What are the key properties of N-[8-[[2-[2-(1-amino-1-oxopentan-2-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-N'-[2-[3-[(1R,4R)-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-(1-amino-1-oxopentan-2-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-N'-[2-[3-[(1R,4R)-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 906.09 g/mol, XLogP of 4.78, 27 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[[2-[2-(1-amino-1-oxopentan-2-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-N'-[2-[3-[(1R,4R)-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 155445554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).