N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl]-3-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]propanamide

C40H42N6O7 — CID 155445551

About N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl]-3-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]propanamide

N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl]-3-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]propanamide (PubChem CID 155445551) has the molecular formula C40H42N6O7 and a molecular weight of 718.81 g/mol. Its IUPAC name is N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl]-3-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]propanamide.

Molecular Properties

• Compound Name: N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl]-3-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]propanamide
• PubChem CID: 155445551
• Molecular Formula: C40H42N6O7
• Molecular Weight: 718.81 g/mol
• Exact Mass: 718.31
• IUPAC Name: N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl]-3-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]propanamide
• SMILES: O=C(CCc1ccc(N2C[C@@H]3C[C@H]2CN3/C=C/C(=O)c2ccccc2O)cc1)NCCCCNc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C40H42N6O7/c47-34-6-2-1-5-31(34)35(48)17-20-44-23-29-22-28(44)24-45(29)27-11-7-25(8-12-27)9-15-36(49)42-19-4-3-18-41-26-10-13-30-32(21-26)40(53)46(39(30)52)33-14-16-37(50)43-38(33)51/h1-2,5-8,10-13,17,20-21,28-29,33,41,47H,3-4,9,14-16,18-19,22-24H2,(H,42,49)(H,43,50,51)/b20-17+/t28-,29-,33?/m0/s1
• InChIKey: OGCAJDSWDVFWRP-QIXQYHGUSA-N
• XLogP: 3.39
• TPSA: 168.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	718.81
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl]-3-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]propanamide?

The IUPAC name of N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl]-3-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]propanamide (CID 155445551) is N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl]-3-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]propanamide.

What is the SMILES notation for N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl]-3-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]propanamide?

The canonical SMILES for N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl]-3-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]propanamide is O=C(CCc1ccc(N2C[C@@H]3C[C@H]2CN3/C=C/C(=O)c2ccccc2O)cc1)NCCCCNc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl]-3-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]propanamide?

The InChIKey is OGCAJDSWDVFWRP-QIXQYHGUSA-N. The full InChI is InChI=1S/C40H42N6O7/c47-34-6-2-1-5-31(34)35(48)17-20-44-23-29-22-28(44)24-45(29)27-11-7-25(8-12-27)9-15-36(49)42-19-4-3-18-41-26-10-13-30-32(21-26)40(53)46(39(30)52)33-14-16-37(50)43-38(33)51/h1-2,5-8,10-13,17,20-21,28-29,33,41,47H,3-4,9,14-16,18-19,22-24H2,(H,42,49)(H,43,50,51)/b20-17+/t28-,29-,33?/m0/s1.

What are the key properties of N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl]-3-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]propanamide?

N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl]-3-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]propanamide has a molecular weight of 718.81 g/mol, XLogP of 3.39, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl]-3-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]propanamide is sourced from PubChem (CID 155445551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).