[(1R)-3-(3,4-dimethoxyphenyl)-1-[4-[2-[[3-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-3-methylbutoxy]-3-methylpentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate

C64H81N5O17 — CID 145229611

About [(1R)-3-(3,4-dimethoxyphenyl)-1-[4-[2-[[3-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-3-methylbutoxy]-3-methylpentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate

[(1R)-3-(3,4-dimethoxyphenyl)-1-[4-[2-[[3-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-3-methylbutoxy]-3-methylpentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate (PubChem CID 145229611) has the molecular formula C64H81N5O17 and a molecular weight of 1192.37 g/mol. Its IUPAC name is [(1R)-3-(3,4-dimethoxyphenyl)-1-[4-[2-[[3-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-3-methylbutoxy]-3-methylpentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: [(1R)-3-(3,4-dimethoxyphenyl)-1-[4-[2-[[3-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-3-methylbutoxy]-3-methylpentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate
• PubChem CID: 145229611
• Molecular Formula: C64H81N5O17
• Molecular Weight: 1192.37 g/mol
• Exact Mass: 1191.56
• IUPAC Name: [(1R)-3-(3,4-dimethoxyphenyl)-1-[4-[2-[[3-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-3-methylbutoxy]-3-methylpentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate
• SMILES: CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1ccc(OCC(=O)NCCC(C)(CC)OCCC(C)(C)NC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1)c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C64H81N5O17/c1-11-43(41-35-51(80-8)57(82-10)52(36-41)81-9)59(74)68-32-14-13-17-46(68)62(77)86-47(26-19-39-20-27-48(78-6)50(34-39)79-7)40-21-23-42(24-22-40)83-37-54(71)65-31-29-64(5,12-2)85-33-30-63(3,4)67-55(72)38-84-49-18-15-16-44-56(49)61(76)69(60(44)75)45-25-28-53(70)66-58(45)73/h15-16,18,20-24,27,34-36,43,45-47H,11-14,17,19,25-26,28-33,37-38H2,1-10H3,(H,65,71)(H,67,72)(H,66,70,73)/t43-,45?,46-,47+,64?/m0/s1
• InChIKey: GGUJYJYJCMVPOJ-KZOSDREDSA-N
• XLogP: 7.36
• TPSA: 262.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 30
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1192.37
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-(3,4-dimethoxyphenyl)-1-[4-[2-[[3-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-3-methylbutoxy]-3-methylpentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?

The IUPAC name of [(1R)-3-(3,4-dimethoxyphenyl)-1-[4-[2-[[3-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-3-methylbutoxy]-3-methylpentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate (CID 145229611) is [(1R)-3-(3,4-dimethoxyphenyl)-1-[4-[2-[[3-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-3-methylbutoxy]-3-methylpentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate.

What is the SMILES notation for [(1R)-3-(3,4-dimethoxyphenyl)-1-[4-[2-[[3-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-3-methylbutoxy]-3-methylpentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?

The canonical SMILES for [(1R)-3-(3,4-dimethoxyphenyl)-1-[4-[2-[[3-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-3-methylbutoxy]-3-methylpentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate is CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1ccc(OCC(=O)NCCC(C)(CC)OCCC(C)(C)NC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1)c1cc(OC)c(OC)c(OC)c1.

What is the InChIKey of [(1R)-3-(3,4-dimethoxyphenyl)-1-[4-[2-[[3-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-3-methylbutoxy]-3-methylpentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?

The InChIKey is GGUJYJYJCMVPOJ-KZOSDREDSA-N. The full InChI is InChI=1S/C64H81N5O17/c1-11-43(41-35-51(80-8)57(82-10)52(36-41)81-9)59(74)68-32-14-13-17-46(68)62(77)86-47(26-19-39-20-27-48(78-6)50(34-39)79-7)40-21-23-42(24-22-40)83-37-54(71)65-31-29-64(5,12-2)85-33-30-63(3,4)67-55(72)38-84-49-18-15-16-44-56(49)61(76)69(60(44)75)45-25-28-53(70)66-58(45)73/h15-16,18,20-24,27,34-36,43,45-47H,11-14,17,19,25-26,28-33,37-38H2,1-10H3,(H,65,71)(H,67,72)(H,66,70,73)/t43-,45?,46-,47+,64?/m0/s1.

What are the key properties of [(1R)-3-(3,4-dimethoxyphenyl)-1-[4-[2-[[3-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-3-methylbutoxy]-3-methylpentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?

[(1R)-3-(3,4-dimethoxyphenyl)-1-[4-[2-[[3-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-3-methylbutoxy]-3-methylpentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate has a molecular weight of 1192.37 g/mol, XLogP of 7.36, 30 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-3-(3,4-dimethoxyphenyl)-1-[4-[2-[[3-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-3-methylbutoxy]-3-methylpentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate is sourced from PubChem (CID 145229611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).