[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-2-oxoethoxy]phenyl]propyl] 1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate

C51H57N5O14 — CID 121448755

IUPAC[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-2-oxoethoxy]phenyl]propyl] 1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
SMILESCOc1ccc(CC[C@@H](OC(=O)C2CCCCN2C(=O)Cc2cc(OC)c(OC)c(OC)c2)c2cccc(OCC(=O)NCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c2)cc1OC
InChIInChI=1S/C51H57N5O14/c1-64-39-19-16-30(24-40(39)65-2)15-18-38(70-51(63)37-14-6-7-23-55(37)45(59)27-31-25-41(66-3)47(68-5)42(26-31)67-4)32-10-8-11-33(28-32)69-29-44(58)53-22-21-52-35-13-9-12-34-46(35)50(62)56(49(34)61)36-17-20-43(57)54-48(36)60/h8-13,16,19,24-26,28,36-38,52H,6-7,14-15,17-18,20-23,27,29H2,1-5H3,(H,53,58)(H,54,57,60)/t36?,37?,38-/m1/s1
InChIKeyNNRZVMXLNOBZMJ-QYZZXKJTSA-N
MW964.04 g/mol
LogP4.58
Rot. Bonds21

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

[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-2-oxoethoxy]phenyl]propyl] 1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate (PubChem CID 121448755) has the molecular formula C51H57N5O14 and a molecular weight of 964.04 g/mol. Its IUPAC name is [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-2-oxoethoxy]phenyl]propyl] 1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate.

Molecular Properties

Compound Name[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-2-oxoethoxy]phenyl]propyl] 1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
PubChem CID121448755
Molecular FormulaC51H57N5O14
Molecular Weight964.04 g/mol
Exact Mass963.39
IUPAC Name[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-2-oxoethoxy]phenyl]propyl] 1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
SMILESCOc1ccc(CC[C@@H](OC(=O)C2CCCCN2C(=O)Cc2cc(OC)c(OC)c(OC)c2)c2cccc(OCC(=O)NCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c2)cc1OC
InChIInChI=1S/C51H57N5O14/c1-64-39-19-16-30(24-40(39)65-2)15-18-38(70-51(63)37-14-6-7-23-55(37)45(59)27-31-25-41(66-3)47(68-5)42(26-31)67-4)32-10-8-11-33(28-32)69-29-44(58)53-22-21-52-35-13-9-12-34-46(35)50(62)56(49(34)61)36-17-20-43(57)54-48(36)60/h8-13,16,19,24-26,28,36-38,52H,6-7,14-15,17-18,20-23,27,29H2,1-5H3,(H,53,58)(H,54,57,60)/t36?,37?,38-/m1/s1
InChIKeyNNRZVMXLNOBZMJ-QYZZXKJTSA-N
XLogP4.58
TPSA226.67 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.04
LogP ≤ 54.58
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 [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-2-oxoethoxy]phenyl]propyl] 1-[2-(3,4,5-trimethoxyphenyl)acetyl]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-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-2-oxoethoxy]phenyl]propyl] 1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate?
The IUPAC name of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-2-oxoethoxy]phenyl]propyl] 1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate (CID 121448755) is [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-2-oxoethoxy]phenyl]propyl] 1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate.
What is the SMILES notation for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-2-oxoethoxy]phenyl]propyl] 1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate?
The canonical SMILES for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-2-oxoethoxy]phenyl]propyl] 1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate is COc1ccc(CC[C@@H](OC(=O)C2CCCCN2C(=O)Cc2cc(OC)c(OC)c(OC)c2)c2cccc(OCC(=O)NCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c2)cc1OC.
What is the InChIKey of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-2-oxoethoxy]phenyl]propyl] 1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate?
The InChIKey is NNRZVMXLNOBZMJ-QYZZXKJTSA-N. The full InChI is InChI=1S/C51H57N5O14/c1-64-39-19-16-30(24-40(39)65-2)15-18-38(70-51(63)37-14-6-7-23-55(37)45(59)27-31-25-41(66-3)47(68-5)42(26-31)67-4)32-10-8-11-33(28-32)69-29-44(58)53-22-21-52-35-13-9-12-34-46(35)50(62)56(49(34)61)36-17-20-43(57)54-48(36)60/h8-13,16,19,24-26,28,36-38,52H,6-7,14-15,17-18,20-23,27,29H2,1-5H3,(H,53,58)(H,54,57,60)/t36?,37?,38-/m1/s1.
What are the key properties of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-2-oxoethoxy]phenyl]propyl] 1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate?
[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-2-oxoethoxy]phenyl]propyl] 1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate has a molecular weight of 964.04 g/mol, XLogP of 4.58, 21 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-2-oxoethoxy]phenyl]propyl] 1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate is sourced from PubChem (CID 121448755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).