[(1R)-1-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]carbamoyloxymethyl]phenyl]-3-(4-methoxy-3-methylphenyl)propyl] (2S)-1-[(2S)-2-(4-methoxy-3,5-dimethylphenyl)butanoyl]piperidine-2-carboxylate

C56H67N5O11 — CID 134506809

IUPAC[(1R)-1-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]carbamoyloxymethyl]phenyl]-3-(4-methoxy-3-methylphenyl)propyl] (2S)-1-[(2S)-2-(4-methoxy-3,5-dimethylphenyl)butanoyl]piperidine-2-carboxylate
SMILESCC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(C)c1)c1ccc(COC(=O)NCCCCC(=O)Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1)c1cc(C)c(OC)c(C)c1
InChIInChI=1S/C56H67N5O11/c1-7-41(40-30-35(3)51(70-6)36(4)31-40)53(65)60-28-11-9-15-46(60)55(67)72-48(25-20-37-19-24-47(69-5)34(2)29-37)39-21-17-38(18-22-39)33-71-56(68)57-27-10-8-16-49(62)58-44-14-12-13-42-43(44)32-61(54(42)66)45-23-26-50(63)59-52(45)64/h12-14,17-19,21-22,24,29-31,41,45-46,48H,7-11,15-16,20,23,25-28,32-33H2,1-6H3,(H,57,68)(H,58,62)(H,59,63,64)/t41-,45?,46-,48+/m0/s1
InChIKeyKLXOQGMKPUKDGQ-NAEYCJRYSA-N
MW986.18 g/mol
LogP8.22
Rot. Bonds20

About [(1R)-1-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]carbamoyloxymethyl]phenyl]-3-(4-methoxy-3-methylphenyl)propyl] (2S)-1-[(2S)-2-(4-methoxy-3,5-dimethylphenyl)butanoyl]piperidine-2-carboxylate

[(1R)-1-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]carbamoyloxymethyl]phenyl]-3-(4-methoxy-3-methylphenyl)propyl] (2S)-1-[(2S)-2-(4-methoxy-3,5-dimethylphenyl)butanoyl]piperidine-2-carboxylate (PubChem CID 134506809) has the molecular formula C56H67N5O11 and a molecular weight of 986.18 g/mol. Its IUPAC name is [(1R)-1-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]carbamoyloxymethyl]phenyl]-3-(4-methoxy-3-methylphenyl)propyl] (2S)-1-[(2S)-2-(4-methoxy-3,5-dimethylphenyl)butanoyl]piperidine-2-carboxylate.

Molecular Properties

Compound Name[(1R)-1-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]carbamoyloxymethyl]phenyl]-3-(4-methoxy-3-methylphenyl)propyl] (2S)-1-[(2S)-2-(4-methoxy-3,5-dimethylphenyl)butanoyl]piperidine-2-carboxylate
PubChem CID134506809
Molecular FormulaC56H67N5O11
Molecular Weight986.18 g/mol
Exact Mass985.48
IUPAC Name[(1R)-1-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]carbamoyloxymethyl]phenyl]-3-(4-methoxy-3-methylphenyl)propyl] (2S)-1-[(2S)-2-(4-methoxy-3,5-dimethylphenyl)butanoyl]piperidine-2-carboxylate
SMILESCC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(C)c1)c1ccc(COC(=O)NCCCCC(=O)Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1)c1cc(C)c(OC)c(C)c1
InChIInChI=1S/C56H67N5O11/c1-7-41(40-30-35(3)51(70-6)36(4)31-40)53(65)60-28-11-9-15-46(60)55(67)72-48(25-20-37-19-24-47(69-5)34(2)29-37)39-21-17-38(18-22-39)33-71-56(68)57-27-10-8-16-49(62)58-44-14-12-13-42-43(44)32-61(54(42)66)45-23-26-50(63)59-52(45)64/h12-14,17-19,21-22,24,29-31,41,45-46,48H,7-11,15-16,20,23,25-28,32-33H2,1-6H3,(H,57,68)(H,58,62)(H,59,63,64)/t41-,45?,46-,48+/m0/s1
InChIKeyKLXOQGMKPUKDGQ-NAEYCJRYSA-N
XLogP8.22
TPSA198.98 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500986.18
LogP ≤ 58.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1R)-1-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]carbamoyloxymethyl]phenyl]-3-(4-methoxy-3-methylphenyl)propyl] (2S)-1-[(2S)-2-(4-methoxy-3,5-dimethylphenyl)butanoyl]piperidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]carbamoyloxymethyl]phenyl]-3-(4-methoxy-3-methylphenyl)propyl] (2S)-1-[(2S)-2-(4-methoxy-3,5-dimethylphenyl)butanoyl]piperidine-2-carboxylate?
The IUPAC name of [(1R)-1-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]carbamoyloxymethyl]phenyl]-3-(4-methoxy-3-methylphenyl)propyl] (2S)-1-[(2S)-2-(4-methoxy-3,5-dimethylphenyl)butanoyl]piperidine-2-carboxylate (CID 134506809) is [(1R)-1-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]carbamoyloxymethyl]phenyl]-3-(4-methoxy-3-methylphenyl)propyl] (2S)-1-[(2S)-2-(4-methoxy-3,5-dimethylphenyl)butanoyl]piperidine-2-carboxylate.
What is the SMILES notation for [(1R)-1-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]carbamoyloxymethyl]phenyl]-3-(4-methoxy-3-methylphenyl)propyl] (2S)-1-[(2S)-2-(4-methoxy-3,5-dimethylphenyl)butanoyl]piperidine-2-carboxylate?
The canonical SMILES for [(1R)-1-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]carbamoyloxymethyl]phenyl]-3-(4-methoxy-3-methylphenyl)propyl] (2S)-1-[(2S)-2-(4-methoxy-3,5-dimethylphenyl)butanoyl]piperidine-2-carboxylate is CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(C)c1)c1ccc(COC(=O)NCCCCC(=O)Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1)c1cc(C)c(OC)c(C)c1.
What is the InChIKey of [(1R)-1-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]carbamoyloxymethyl]phenyl]-3-(4-methoxy-3-methylphenyl)propyl] (2S)-1-[(2S)-2-(4-methoxy-3,5-dimethylphenyl)butanoyl]piperidine-2-carboxylate?
The InChIKey is KLXOQGMKPUKDGQ-NAEYCJRYSA-N. The full InChI is InChI=1S/C56H67N5O11/c1-7-41(40-30-35(3)51(70-6)36(4)31-40)53(65)60-28-11-9-15-46(60)55(67)72-48(25-20-37-19-24-47(69-5)34(2)29-37)39-21-17-38(18-22-39)33-71-56(68)57-27-10-8-16-49(62)58-44-14-12-13-42-43(44)32-61(54(42)66)45-23-26-50(63)59-52(45)64/h12-14,17-19,21-22,24,29-31,41,45-46,48H,7-11,15-16,20,23,25-28,32-33H2,1-6H3,(H,57,68)(H,58,62)(H,59,63,64)/t41-,45?,46-,48+/m0/s1.
What are the key properties of [(1R)-1-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]carbamoyloxymethyl]phenyl]-3-(4-methoxy-3-methylphenyl)propyl] (2S)-1-[(2S)-2-(4-methoxy-3,5-dimethylphenyl)butanoyl]piperidine-2-carboxylate?
[(1R)-1-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]carbamoyloxymethyl]phenyl]-3-(4-methoxy-3-methylphenyl)propyl] (2S)-1-[(2S)-2-(4-methoxy-3,5-dimethylphenyl)butanoyl]piperidine-2-carboxylate has a molecular weight of 986.18 g/mol, XLogP of 8.22, 20 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]carbamoyloxymethyl]phenyl]-3-(4-methoxy-3-methylphenyl)propyl] (2S)-1-[(2S)-2-(4-methoxy-3,5-dimethylphenyl)butanoyl]piperidine-2-carboxylate is sourced from PubChem (CID 134506809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).