methyl 3-[[3-(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]-[3-[[3-(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]-(3-methoxy-3-oxopropyl)amino]cyclopentyl]amino]propanoate

C51H78N4O8 — CID 163787388

IUPACmethyl 3-[[3-(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]-[3-[[3-(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]-(3-methoxy-3-oxopropyl)amino]cyclopentyl]amino]propanoate
SMILESCOC(=O)CCN(CCC(=O)OC1CC(C)(C)N(Cc2ccccc2)C(C)(C)C1)C1CCC(N(CCC(=O)OC)CCC(=O)OC2CC(C)(C)N(Cc3ccccc3)C(C)(C)C2)C1
InChIInChI=1S/C51H78N4O8/c1-48(2)32-42(33-49(3,4)54(48)36-38-17-13-11-14-18-38)62-46(58)25-29-52(27-23-44(56)60-9)40-21-22-41(31-40)53(28-24-45(57)61-10)30-26-47(59)63-43-34-50(5,6)55(51(7,8)35-43)37-39-19-15-12-16-20-39/h11-20,40-43H,21-37H2,1-10H3
InChIKeyMTSIFKRSSPDHCK-UHFFFAOYSA-N
MW875.20 g/mol
LogP7.95
Rot. Bonds20

About methyl 3-[[3-(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]-[3-[[3-(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]-(3-methoxy-3-oxopropyl)amino]cyclopentyl]amino]propanoate

methyl 3-[[3-(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]-[3-[[3-(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]-(3-methoxy-3-oxopropyl)amino]cyclopentyl]amino]propanoate (PubChem CID 163787388) has the molecular formula C51H78N4O8 and a molecular weight of 875.20 g/mol. Its IUPAC name is methyl 3-[[3-(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]-[3-[[3-(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]-(3-methoxy-3-oxopropyl)amino]cyclopentyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[3-(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]-[3-[[3-(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]-(3-methoxy-3-oxopropyl)amino]cyclopentyl]amino]propanoate
PubChem CID163787388
Molecular FormulaC51H78N4O8
Molecular Weight875.20 g/mol
Exact Mass874.58
IUPAC Namemethyl 3-[[3-(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]-[3-[[3-(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]-(3-methoxy-3-oxopropyl)amino]cyclopentyl]amino]propanoate
SMILESCOC(=O)CCN(CCC(=O)OC1CC(C)(C)N(Cc2ccccc2)C(C)(C)C1)C1CCC(N(CCC(=O)OC)CCC(=O)OC2CC(C)(C)N(Cc3ccccc3)C(C)(C)C2)C1
InChIInChI=1S/C51H78N4O8/c1-48(2)32-42(33-49(3,4)54(48)36-38-17-13-11-14-18-38)62-46(58)25-29-52(27-23-44(56)60-9)40-21-22-41(31-40)53(28-24-45(57)61-10)30-26-47(59)63-43-34-50(5,6)55(51(7,8)35-43)37-39-19-15-12-16-20-39/h11-20,40-43H,21-37H2,1-10H3
InChIKeyMTSIFKRSSPDHCK-UHFFFAOYSA-N
XLogP7.95
TPSA118.16 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.20
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 3-[[3-(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]-[3-[[3-(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]-(3-methoxy-3-oxopropyl)amino]cyclopentyl]amino]propanoate with MolForge

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Related Compounds

bis(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl) (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 54571692
1-benzyl-2,2,4,6,6-pentamethylpiperidine;methyl carbamate
CID 67933670
(E)-2,3-bis(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)but-2-enedioic acid
CID 87175148
10-O-(1-ethyl-2,2,6,6-tetramethylpiperidin-4-yl) 1-O-methyl decanedioate
CID 163756463
(Z)-2,3-bis(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)but-2-enedioic acid
CID 22496642
dimethyl (2R,5R)-1-benzyl-2,5-dimethylpyrrolidine-2,5-dicarboxylate
CID 10494793
methyl 6-[(1-benzylpiperidin-4-yl)-(2-naphthalen-1-ylethyl)amino]hexanoate
CID 142707466
1-benzyl-2,2,6,6-tetramethylpiperidine-4-carbaldehyde
CID 170430014
1-O-methyl 8-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) octanedioate
CID 164740961
phenyl 2,2,6,6-tetramethyl-4-[9-oxo-9-[9-oxo-9-(2,2,6,6-tetramethyl-1-phenoxycarbonylpiperidin-4-yl)oxynonanoyl]peroxynonanoyl]oxypiperidine-1-carboxylate
CID 23052589
1-benzyl-N-ethyl-2,2,6,6-tetramethylpiperidin-4-amine
CID 20501093
bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 4-benzylideneheptanedioate
CID 59107242

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]-[3-[[3-(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]-(3-methoxy-3-oxopropyl)amino]cyclopentyl]amino]propanoate?
The IUPAC name of methyl 3-[[3-(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]-[3-[[3-(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]-(3-methoxy-3-oxopropyl)amino]cyclopentyl]amino]propanoate (CID 163787388) is methyl 3-[[3-(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]-[3-[[3-(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]-(3-methoxy-3-oxopropyl)amino]cyclopentyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[3-(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]-[3-[[3-(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]-(3-methoxy-3-oxopropyl)amino]cyclopentyl]amino]propanoate?
The canonical SMILES for methyl 3-[[3-(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]-[3-[[3-(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]-(3-methoxy-3-oxopropyl)amino]cyclopentyl]amino]propanoate is COC(=O)CCN(CCC(=O)OC1CC(C)(C)N(Cc2ccccc2)C(C)(C)C1)C1CCC(N(CCC(=O)OC)CCC(=O)OC2CC(C)(C)N(Cc3ccccc3)C(C)(C)C2)C1.
What is the InChIKey of methyl 3-[[3-(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]-[3-[[3-(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]-(3-methoxy-3-oxopropyl)amino]cyclopentyl]amino]propanoate?
The InChIKey is MTSIFKRSSPDHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H78N4O8/c1-48(2)32-42(33-49(3,4)54(48)36-38-17-13-11-14-18-38)62-46(58)25-29-52(27-23-44(56)60-9)40-21-22-41(31-40)53(28-24-45(57)61-10)30-26-47(59)63-43-34-50(5,6)55(51(7,8)35-43)37-39-19-15-12-16-20-39/h11-20,40-43H,21-37H2,1-10H3.
What are the key properties of methyl 3-[[3-(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]-[3-[[3-(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]-(3-methoxy-3-oxopropyl)amino]cyclopentyl]amino]propanoate?
methyl 3-[[3-(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]-[3-[[3-(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]-(3-methoxy-3-oxopropyl)amino]cyclopentyl]amino]propanoate has a molecular weight of 875.20 g/mol, XLogP of 7.95, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]-[3-[[3-(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]-(3-methoxy-3-oxopropyl)amino]cyclopentyl]amino]propanoate is sourced from PubChem (CID 163787388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).