[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[5-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]amino]-5-oxopentanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate

C53H66N6O12 — CID 137347742

IUPAC[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[5-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]amino]-5-oxopentanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(NC(=O)CCCC(=O)NCCCCC(=O)Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c1
InChIInChI=1S/C53H66N6O12/c1-6-53(2,3)48(64)51(67)58-29-10-8-18-40(58)52(68)71-41(25-22-33-23-26-42(69-4)43(30-33)70-5)34-14-11-15-35(31-34)55-45(61)21-13-20-44(60)54-28-9-7-19-46(62)56-38-17-12-16-36-37(38)32-59(50(36)66)39-24-27-47(63)57-49(39)65/h11-12,14-17,23,26,30-31,39-41H,6-10,13,18-22,24-25,27-29,32H2,1-5H3,(H,54,60)(H,55,61)(H,56,62)(H,57,63,65)/t39?,40-,41+/m0/s1
InChIKeyKDFHLYOEKZBLNX-XRCKYFATSA-N
MW979.14 g/mol
LogP6.10
Rot. Bonds23

About [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[5-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]amino]-5-oxopentanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate

[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[5-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]amino]-5-oxopentanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate (PubChem CID 137347742) has the molecular formula C53H66N6O12 and a molecular weight of 979.14 g/mol. Its IUPAC name is [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[5-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]amino]-5-oxopentanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate.

Molecular Properties

Compound Name[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[5-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]amino]-5-oxopentanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
PubChem CID137347742
Molecular FormulaC53H66N6O12
Molecular Weight979.14 g/mol
Exact Mass978.47
IUPAC Name[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[5-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]amino]-5-oxopentanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(NC(=O)CCCC(=O)NCCCCC(=O)Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c1
InChIInChI=1S/C53H66N6O12/c1-6-53(2,3)48(64)51(67)58-29-10-8-18-40(58)52(68)71-41(25-22-33-23-26-42(69-4)43(30-33)70-5)34-14-11-15-35(31-34)55-45(61)21-13-20-44(60)54-28-9-7-19-46(62)56-38-17-12-16-36-37(38)32-59(50(36)66)39-24-27-47(63)57-49(39)65/h11-12,14-17,23,26,30-31,39-41H,6-10,13,18-22,24-25,27-29,32H2,1-5H3,(H,54,60)(H,55,61)(H,56,62)(H,57,63,65)/t39?,40-,41+/m0/s1
InChIKeyKDFHLYOEKZBLNX-XRCKYFATSA-N
XLogP6.10
TPSA235.92 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500979.14
LogP ≤ 56.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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'}

Analyze [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[5-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]amino]-5-oxopentanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[5-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]amino]-5-oxopentanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
The IUPAC name of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[5-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]amino]-5-oxopentanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate (CID 137347742) is [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[5-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]amino]-5-oxopentanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate.
What is the SMILES notation for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[5-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]amino]-5-oxopentanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
The canonical SMILES for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[5-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]amino]-5-oxopentanoyl]amino]phenyl]propyl] (2S)-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)c1cccc(NC(=O)CCCC(=O)NCCCCC(=O)Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c1.
What is the InChIKey of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[5-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]amino]-5-oxopentanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
The InChIKey is KDFHLYOEKZBLNX-XRCKYFATSA-N. The full InChI is InChI=1S/C53H66N6O12/c1-6-53(2,3)48(64)51(67)58-29-10-8-18-40(58)52(68)71-41(25-22-33-23-26-42(69-4)43(30-33)70-5)34-14-11-15-35(31-34)55-45(61)21-13-20-44(60)54-28-9-7-19-46(62)56-38-17-12-16-36-37(38)32-59(50(36)66)39-24-27-47(63)57-49(39)65/h11-12,14-17,23,26,30-31,39-41H,6-10,13,18-22,24-25,27-29,32H2,1-5H3,(H,54,60)(H,55,61)(H,56,62)(H,57,63,65)/t39?,40-,41+/m0/s1.
What are the key properties of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[5-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]amino]-5-oxopentanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[5-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]amino]-5-oxopentanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate has a molecular weight of 979.14 g/mol, XLogP of 6.10, 23 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[5-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]amino]-5-oxopentanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate is sourced from PubChem (CID 137347742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).