N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoinden-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

C51H60N6O10 — CID 176753464

About N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoinden-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-dioxoinden-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 176753464) has the molecular formula C51H60N6O10 and a molecular weight of 917.07 g/mol. Its IUPAC name is N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoinden-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 Name: N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoinden-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: 176753464
• Molecular Formula: C51H60N6O10
• Molecular Weight: 917.07 g/mol
• Exact Mass: 916.44
• IUPAC Name: N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoinden-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
• SMILES: O=C(CCCC(=O)NCCc1ccc(N2C[C@@H]3C[C@H]2CN3/C=C/C(=O)c2ccccc2O)cc1)NCCCCCCCCNC(=O)COc1cccc2c1C(=O)C(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C51H60N6O10/c58-40-13-6-5-11-37(40)41(59)24-28-56-30-36-29-35(56)31-57(36)34-19-17-33(18-20-34)23-27-54-44(61)16-10-15-43(60)52-25-7-3-1-2-4-8-26-53-46(63)32-67-42-14-9-12-38-47(42)50(65)48(49(38)64)39-21-22-45(62)55-51(39)66/h5-6,9,11-14,17-20,24,28,35-36,39,48,58H,1-4,7-8,10,15-16,21-23,25-27,29-32H2,(H,52,60)(H,53,63)(H,54,61)(H,55,62,66)/b28-24+/t35-,36-,39?,48?/m0/s1
• InChIKey: GHNOAXRLSNEXPZ-AKBAQPSASA-N
• XLogP: 4.58
• TPSA: 220.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.07
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoinden-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-dioxoinden-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 176753464) is N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoinden-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-dioxoinden-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-dioxoinden-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)C(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoinden-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 GHNOAXRLSNEXPZ-AKBAQPSASA-N. The full InChI is InChI=1S/C51H60N6O10/c58-40-13-6-5-11-37(40)41(59)24-28-56-30-36-29-35(56)31-57(36)34-19-17-33(18-20-34)23-27-54-44(61)16-10-15-43(60)52-25-7-3-1-2-4-8-26-53-46(63)32-67-42-14-9-12-38-47(42)50(65)48(49(38)64)39-21-22-45(62)55-51(39)66/h5-6,9,11-14,17-20,24,28,35-36,39,48,58H,1-4,7-8,10,15-16,21-23,25-27,29-32H2,(H,52,60)(H,53,63)(H,54,61)(H,55,62,66)/b28-24+/t35-,36-,39?,48?/m0/s1.

What are the key properties of N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoinden-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-dioxoinden-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 917.07 g/mol, XLogP of 4.58, 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-dioxoinden-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 176753464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).