2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-4-[4-[3-[2-[4-[(1S,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]oxyethyl]azetidin-1-yl]piperidin-1-yl]benzoic acid

C52H58N4O6 — CID 155031500

About 2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-4-[4-[3-[2-[4-[(1S,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]oxyethyl]azetidin-1-yl]piperidin-1-yl]benzoic acid

2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-4-[4-[3-[2-[4-[(1S,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]oxyethyl]azetidin-1-yl]piperidin-1-yl]benzoic acid (PubChem CID 155031500) has the molecular formula C52H58N4O6 and a molecular weight of 835.06 g/mol. Its IUPAC name is 2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-4-[4-[3-[2-[4-[(1S,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]oxyethyl]azetidin-1-yl]piperidin-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-4-[4-[3-[2-[4-[(1S,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]oxyethyl]azetidin-1-yl]piperidin-1-yl]benzoic acid
• PubChem CID: 155031500
• Molecular Formula: C52H58N4O6
• Molecular Weight: 835.06 g/mol
• Exact Mass: 834.44
• IUPAC Name: 2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-4-[4-[3-[2-[4-[(1S,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]oxyethyl]azetidin-1-yl]piperidin-1-yl]benzoic acid
• SMILES: O=C1CCC(NCc2cc(N3CCC(N4CC(CCOC5=CCC([C@@H]6c7ccc(OCc8ccccc8)cc7CC[C@@H]6c6ccccc6)C=C5)C4)CC3)ccc2C(=O)O)C(=O)N1
• InChI: InChI=1S/C52H58N4O6/c57-49-22-21-48(51(58)54-49)53-31-40-29-42(14-19-47(40)52(59)60)55-26-23-41(24-27-55)56-32-36(33-56)25-28-61-43-15-11-38(12-16-43)50-45(37-9-5-2-6-10-37)18-13-39-30-44(17-20-46(39)50)62-34-35-7-3-1-4-8-35/h1-11,14-17,19-20,29-30,36,38,41,45,48,50,53H,12-13,18,21-28,31-34H2,(H,59,60)(H,54,57,58)/t38?,45-,48?,50+/m1/s1
• InChIKey: ITCCXZMDPXFXIA-UGPDKQDSSA-N
• XLogP: 8.14
• TPSA: 120.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.06
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-4-[4-[3-[2-[4-[(1S,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]oxyethyl]azetidin-1-yl]piperidin-1-yl]benzoic acid?

The IUPAC name of 2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-4-[4-[3-[2-[4-[(1S,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]oxyethyl]azetidin-1-yl]piperidin-1-yl]benzoic acid (CID 155031500) is 2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-4-[4-[3-[2-[4-[(1S,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]oxyethyl]azetidin-1-yl]piperidin-1-yl]benzoic acid.

What is the SMILES notation for 2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-4-[4-[3-[2-[4-[(1S,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]oxyethyl]azetidin-1-yl]piperidin-1-yl]benzoic acid?

The canonical SMILES for 2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-4-[4-[3-[2-[4-[(1S,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]oxyethyl]azetidin-1-yl]piperidin-1-yl]benzoic acid is O=C1CCC(NCc2cc(N3CCC(N4CC(CCOC5=CCC([C@@H]6c7ccc(OCc8ccccc8)cc7CC[C@@H]6c6ccccc6)C=C5)C4)CC3)ccc2C(=O)O)C(=O)N1.

What is the InChIKey of 2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-4-[4-[3-[2-[4-[(1S,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]oxyethyl]azetidin-1-yl]piperidin-1-yl]benzoic acid?

The InChIKey is ITCCXZMDPXFXIA-UGPDKQDSSA-N. The full InChI is InChI=1S/C52H58N4O6/c57-49-22-21-48(51(58)54-49)53-31-40-29-42(14-19-47(40)52(59)60)55-26-23-41(24-27-55)56-32-36(33-56)25-28-61-43-15-11-38(12-16-43)50-45(37-9-5-2-6-10-37)18-13-39-30-44(17-20-46(39)50)62-34-35-7-3-1-4-8-35/h1-11,14-17,19-20,29-30,36,38,41,45,48,50,53H,12-13,18,21-28,31-34H2,(H,59,60)(H,54,57,58)/t38?,45-,48?,50+/m1/s1.

What are the key properties of 2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-4-[4-[3-[2-[4-[(1S,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]oxyethyl]azetidin-1-yl]piperidin-1-yl]benzoic acid?

2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-4-[4-[3-[2-[4-[(1S,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]oxyethyl]azetidin-1-yl]piperidin-1-yl]benzoic acid has a molecular weight of 835.06 g/mol, XLogP of 8.14, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-4-[4-[3-[2-[4-[(1S,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]oxyethyl]azetidin-1-yl]piperidin-1-yl]benzoic acid is sourced from PubChem (CID 155031500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).