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

C55H65N5O14 — CID 121448838

IUPAC[3-(3,4-dimethoxyphenyl)-1-[3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate
SMILESCC[C@H](C(=O)N1CCCC[C@H]1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)NCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C55H65N5O14/c1-7-37(35-30-45(70-4)50(72-6)46(31-35)71-5)52(64)59-27-11-8-18-41(59)55(67)74-42(22-19-33-20-23-43(68-2)44(28-33)69-3)34-14-12-15-36(29-34)73-32-48(62)57-26-10-9-25-56-39-17-13-16-38-49(39)54(66)60(53(38)65)40-21-24-47(61)58-51(40)63/h12-17,20,23,28-31,37,40-42,56H,7-11,18-19,21-22,24-27,32H2,1-6H3,(H,57,62)(H,58,61,63)/t37-,40?,41-,42?/m0/s1
InChIKeyWKNDPQGCIPIHAW-SMEOLHNRSA-N
MW1020.15 g/mol
LogP6.31
Rot. Bonds24

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

[3-(3,4-dimethoxyphenyl)-1-[3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate (PubChem CID 121448838) has the molecular formula C55H65N5O14 and a molecular weight of 1020.15 g/mol. Its IUPAC name is [3-(3,4-dimethoxyphenyl)-1-[3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate.

Molecular Properties

Compound Name[3-(3,4-dimethoxyphenyl)-1-[3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate
PubChem CID121448838
Molecular FormulaC55H65N5O14
Molecular Weight1020.15 g/mol
Exact Mass1019.45
IUPAC Name[3-(3,4-dimethoxyphenyl)-1-[3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate
SMILESCC[C@H](C(=O)N1CCCC[C@H]1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)NCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C55H65N5O14/c1-7-37(35-30-45(70-4)50(72-6)46(31-35)71-5)52(64)59-27-11-8-18-41(59)55(67)74-42(22-19-33-20-23-43(68-2)44(28-33)69-3)34-14-12-15-36(29-34)73-32-48(62)57-26-10-9-25-56-39-17-13-16-38-49(39)54(66)60(53(38)65)40-21-24-47(61)58-51(40)63/h12-17,20,23,28-31,37,40-42,56H,7-11,18-19,21-22,24-27,32H2,1-6H3,(H,57,62)(H,58,61,63)/t37-,40?,41-,42?/m0/s1
InChIKeyWKNDPQGCIPIHAW-SMEOLHNRSA-N
XLogP6.31
TPSA226.67 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001020.15
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [3-(3,4-dimethoxyphenyl)-1-[3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethoxyphenyl)-1-[3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?
The IUPAC name of [3-(3,4-dimethoxyphenyl)-1-[3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate (CID 121448838) is [3-(3,4-dimethoxyphenyl)-1-[3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate.
What is the SMILES notation for [3-(3,4-dimethoxyphenyl)-1-[3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?
The canonical SMILES for [3-(3,4-dimethoxyphenyl)-1-[3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylamino]-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)OC(CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)NCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of [3-(3,4-dimethoxyphenyl)-1-[3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?
The InChIKey is WKNDPQGCIPIHAW-SMEOLHNRSA-N. The full InChI is InChI=1S/C55H65N5O14/c1-7-37(35-30-45(70-4)50(72-6)46(31-35)71-5)52(64)59-27-11-8-18-41(59)55(67)74-42(22-19-33-20-23-43(68-2)44(28-33)69-3)34-14-12-15-36(29-34)73-32-48(62)57-26-10-9-25-56-39-17-13-16-38-49(39)54(66)60(53(38)65)40-21-24-47(61)58-51(40)63/h12-17,20,23,28-31,37,40-42,56H,7-11,18-19,21-22,24-27,32H2,1-6H3,(H,57,62)(H,58,61,63)/t37-,40?,41-,42?/m0/s1.
What are the key properties of [3-(3,4-dimethoxyphenyl)-1-[3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?
[3-(3,4-dimethoxyphenyl)-1-[3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate has a molecular weight of 1020.15 g/mol, XLogP of 6.31, 24 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethoxyphenyl)-1-[3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate is sourced from PubChem (CID 121448838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).