[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylamino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-5-[4-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]-2-[[4-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]phenyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate

C112H138N12O31 — CID 156542295

About [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylamino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-5-[4-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]-2-[[4-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]phenyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate

[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylamino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-5-[4-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]-2-[[4-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]phenyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate (PubChem CID 156542295) has the molecular formula C112H138N12O31 and a molecular weight of 2148.39 g/mol. Its IUPAC name is [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylamino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-5-[4-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]-2-[[4-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]phenyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate.

Molecular Properties

• Compound Name: [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylamino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-5-[4-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]-2-[[4-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]phenyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
• PubChem CID: 156542295
• Molecular Formula: C112H138N12O31
• Molecular Weight: 2148.39 g/mol
• Exact Mass: 2146.96
• IUPAC Name: [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylamino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-5-[4-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]-2-[[4-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]phenyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
• SMILES: CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1ccc(C2CC[C@@H](C(=O)O[C@H](CCc3ccc(OC)c(OC)c3)c3cccc(NC(=O)CCC(=O)NCCCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)N(C(=O)C(=O)C(C)(C)CC)C2)c(NC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1
• InChI: InChI=1S/C112H138N12O31/c1-11-111(3,4)99(133)107(141)121-53-16-13-26-79(121)109(143)155-82(40-30-68-32-42-84(146-8)88(61-68)148-10)70-33-35-73(76(63-70)118-92(128)48-46-90(126)114-51-20-54-149-56-58-151-59-57-150-55-21-52-116-96(132)66-153-86-28-19-25-75-98(86)106(140)124(104(75)138)78-38-44-94(130)120-102(78)136)71-34-36-80(122(64-71)108(142)100(134)112(5,6)12-2)110(144)154-81(39-29-67-31-41-83(145-7)87(60-67)147-9)69-22-17-23-72(62-69)117-91(127)47-45-89(125)113-49-14-15-50-115-95(131)65-152-85-27-18-24-74-97(85)105(139)123(103(74)137)77-37-43-93(129)119-101(77)135/h17-19,22-25,27-28,31-33,35,41-42,60-63,71,77-82H,11-16,20-21,26,29-30,34,36-40,43-59,64-66H2,1-10H3,(H,113,125)(H,114,126)(H,115,131)(H,116,132)(H,117,127)(H,118,128)(H,119,129,135)(H,120,130,136)/t71?,77?,78?,79-,80-,81+,82+/m0/s1
• InChIKey: RWSWHNHOCZLDDP-VKIHBJPTSA-N
• XLogP: 8.79
• TPSA: 552.13 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 58
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2148.39
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylamino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-5-[4-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]-2-[[4-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]phenyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?

The IUPAC name of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylamino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-5-[4-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]-2-[[4-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]phenyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate (CID 156542295) is [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylamino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-5-[4-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]-2-[[4-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]phenyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate.

What is the SMILES notation for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylamino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-5-[4-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]-2-[[4-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]phenyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?

The canonical SMILES for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylamino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-5-[4-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]-2-[[4-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]phenyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate is CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1ccc(C2CC[C@@H](C(=O)O[C@H](CCc3ccc(OC)c(OC)c3)c3cccc(NC(=O)CCC(=O)NCCCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)N(C(=O)C(=O)C(C)(C)CC)C2)c(NC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1.

What is the InChIKey of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylamino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-5-[4-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]-2-[[4-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]phenyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?

The InChIKey is RWSWHNHOCZLDDP-VKIHBJPTSA-N. The full InChI is InChI=1S/C112H138N12O31/c1-11-111(3,4)99(133)107(141)121-53-16-13-26-79(121)109(143)155-82(40-30-68-32-42-84(146-8)88(61-68)148-10)70-33-35-73(76(63-70)118-92(128)48-46-90(126)114-51-20-54-149-56-58-151-59-57-150-55-21-52-116-96(132)66-153-86-28-19-25-75-98(86)106(140)124(104(75)138)78-38-44-94(130)120-102(78)136)71-34-36-80(122(64-71)108(142)100(134)112(5,6)12-2)110(144)154-81(39-29-67-31-41-83(145-7)87(60-67)147-9)69-22-17-23-72(62-69)117-91(127)47-45-89(125)113-49-14-15-50-115-95(131)65-152-85-27-18-24-74-97(85)105(139)123(103(74)137)77-37-43-93(129)119-101(77)135/h17-19,22-25,27-28,31-33,35,41-42,60-63,71,77-82H,11-16,20-21,26,29-30,34,36-40,43-59,64-66H2,1-10H3,(H,113,125)(H,114,126)(H,115,131)(H,116,132)(H,117,127)(H,118,128)(H,119,129,135)(H,120,130,136)/t71?,77?,78?,79-,80-,81+,82+/m0/s1.

What are the key properties of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylamino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-5-[4-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]-2-[[4-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]phenyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?

[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylamino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-5-[4-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]-2-[[4-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]phenyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate has a molecular weight of 2148.39 g/mol, XLogP of 8.79, 58 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylamino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-5-[4-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]-2-[[4-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]phenyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate is sourced from PubChem (CID 156542295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).