[(1S,2R,6R,9S)-2-[[5-[(2R,4R)-2-benzylpiperidin-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)phenyl]methyl]-6-ethyl-9-hydroxy-6-[[(N'-methylcarbamimidoyl)amino]methyl]cyclodec-4-yn-1-yl] acetate

C37H52N4O6 — CID 163097967

IUPAC[(1S,2R,6R,9S)-2-[[5-[(2R,4R)-2-benzylpiperidin-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)phenyl]methyl]-6-ethyl-9-hydroxy-6-[[(N'-methylcarbamimidoyl)amino]methyl]cyclodec-4-yn-1-yl] acetate
SMILESCC[C@]1(CN/C(N)=N/C)C#CC[C@H](Cc2cc(O[C@@H]3CCN[C@H](Cc4ccccc4)C3)c(O)cc2CO)[C@@H](OC(C)=O)C[C@@H](O)CC1
InChIInChI=1S/C37H52N4O6/c1-4-37(24-41-36(38)39-3)14-8-11-27(34(46-25(2)43)22-31(44)12-15-37)18-28-20-35(33(45)19-29(28)23-42)47-32-13-16-40-30(21-32)17-26-9-6-5-7-10-26/h5-7,9-10,19-20,27,30-32,34,40,42,44-45H,4,11-13,15-18,21-24H2,1-3H3,(H3,38,39,41)/t27-,30-,31+,32-,34+,37+/m1/s1
InChIKeyDSIYOJAAVSEHLR-XNGBTYPJSA-N
MW648.85 g/mol
LogP3.59
Rot. Bonds11

About [(1S,2R,6R,9S)-2-[[5-[(2R,4R)-2-benzylpiperidin-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)phenyl]methyl]-6-ethyl-9-hydroxy-6-[[(N'-methylcarbamimidoyl)amino]methyl]cyclodec-4-yn-1-yl] acetate

[(1S,2R,6R,9S)-2-[[5-[(2R,4R)-2-benzylpiperidin-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)phenyl]methyl]-6-ethyl-9-hydroxy-6-[[(N'-methylcarbamimidoyl)amino]methyl]cyclodec-4-yn-1-yl] acetate (PubChem CID 163097967) has the molecular formula C37H52N4O6 and a molecular weight of 648.85 g/mol. Its IUPAC name is [(1S,2R,6R,9S)-2-[[5-[(2R,4R)-2-benzylpiperidin-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)phenyl]methyl]-6-ethyl-9-hydroxy-6-[[(N'-methylcarbamimidoyl)amino]methyl]cyclodec-4-yn-1-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,6R,9S)-2-[[5-[(2R,4R)-2-benzylpiperidin-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)phenyl]methyl]-6-ethyl-9-hydroxy-6-[[(N'-methylcarbamimidoyl)amino]methyl]cyclodec-4-yn-1-yl] acetate
PubChem CID163097967
Molecular FormulaC37H52N4O6
Molecular Weight648.85 g/mol
Exact Mass648.39
IUPAC Name[(1S,2R,6R,9S)-2-[[5-[(2R,4R)-2-benzylpiperidin-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)phenyl]methyl]-6-ethyl-9-hydroxy-6-[[(N'-methylcarbamimidoyl)amino]methyl]cyclodec-4-yn-1-yl] acetate
SMILESCC[C@]1(CN/C(N)=N/C)C#CC[C@H](Cc2cc(O[C@@H]3CCN[C@H](Cc4ccccc4)C3)c(O)cc2CO)[C@@H](OC(C)=O)C[C@@H](O)CC1
InChIInChI=1S/C37H52N4O6/c1-4-37(24-41-36(38)39-3)14-8-11-27(34(46-25(2)43)22-31(44)12-15-37)18-28-20-35(33(45)19-29(28)23-42)47-32-13-16-40-30(21-32)17-26-9-6-5-7-10-26/h5-7,9-10,19-20,27,30-32,34,40,42,44-45H,4,11-13,15-18,21-24H2,1-3H3,(H3,38,39,41)/t27-,30-,31+,32-,34+,37+/m1/s1
InChIKeyDSIYOJAAVSEHLR-XNGBTYPJSA-N
XLogP3.59
TPSA158.66 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.85
LogP ≤ 53.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(1S,2R,6R,9S)-2-[[5-[(2R,4R)-2-benzylpiperidin-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)phenyl]methyl]-6-ethyl-9-hydroxy-6-[[(N'-methylcarbamimidoyl)amino]methyl]cyclodec-4-yn-1-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6R,9S)-2-[[5-[(2R,4R)-2-benzylpiperidin-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)phenyl]methyl]-6-ethyl-9-hydroxy-6-[[(N'-methylcarbamimidoyl)amino]methyl]cyclodec-4-yn-1-yl] acetate?
The IUPAC name of [(1S,2R,6R,9S)-2-[[5-[(2R,4R)-2-benzylpiperidin-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)phenyl]methyl]-6-ethyl-9-hydroxy-6-[[(N'-methylcarbamimidoyl)amino]methyl]cyclodec-4-yn-1-yl] acetate (CID 163097967) is [(1S,2R,6R,9S)-2-[[5-[(2R,4R)-2-benzylpiperidin-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)phenyl]methyl]-6-ethyl-9-hydroxy-6-[[(N'-methylcarbamimidoyl)amino]methyl]cyclodec-4-yn-1-yl] acetate.
What is the SMILES notation for [(1S,2R,6R,9S)-2-[[5-[(2R,4R)-2-benzylpiperidin-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)phenyl]methyl]-6-ethyl-9-hydroxy-6-[[(N'-methylcarbamimidoyl)amino]methyl]cyclodec-4-yn-1-yl] acetate?
The canonical SMILES for [(1S,2R,6R,9S)-2-[[5-[(2R,4R)-2-benzylpiperidin-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)phenyl]methyl]-6-ethyl-9-hydroxy-6-[[(N'-methylcarbamimidoyl)amino]methyl]cyclodec-4-yn-1-yl] acetate is CC[C@]1(CN/C(N)=N/C)C#CC[C@H](Cc2cc(O[C@@H]3CCN[C@H](Cc4ccccc4)C3)c(O)cc2CO)[C@@H](OC(C)=O)C[C@@H](O)CC1.
What is the InChIKey of [(1S,2R,6R,9S)-2-[[5-[(2R,4R)-2-benzylpiperidin-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)phenyl]methyl]-6-ethyl-9-hydroxy-6-[[(N'-methylcarbamimidoyl)amino]methyl]cyclodec-4-yn-1-yl] acetate?
The InChIKey is DSIYOJAAVSEHLR-XNGBTYPJSA-N. The full InChI is InChI=1S/C37H52N4O6/c1-4-37(24-41-36(38)39-3)14-8-11-27(34(46-25(2)43)22-31(44)12-15-37)18-28-20-35(33(45)19-29(28)23-42)47-32-13-16-40-30(21-32)17-26-9-6-5-7-10-26/h5-7,9-10,19-20,27,30-32,34,40,42,44-45H,4,11-13,15-18,21-24H2,1-3H3,(H3,38,39,41)/t27-,30-,31+,32-,34+,37+/m1/s1.
What are the key properties of [(1S,2R,6R,9S)-2-[[5-[(2R,4R)-2-benzylpiperidin-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)phenyl]methyl]-6-ethyl-9-hydroxy-6-[[(N'-methylcarbamimidoyl)amino]methyl]cyclodec-4-yn-1-yl] acetate?
[(1S,2R,6R,9S)-2-[[5-[(2R,4R)-2-benzylpiperidin-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)phenyl]methyl]-6-ethyl-9-hydroxy-6-[[(N'-methylcarbamimidoyl)amino]methyl]cyclodec-4-yn-1-yl] acetate has a molecular weight of 648.85 g/mol, XLogP of 3.59, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6R,9S)-2-[[5-[(2R,4R)-2-benzylpiperidin-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)phenyl]methyl]-6-ethyl-9-hydroxy-6-[[(N'-methylcarbamimidoyl)amino]methyl]cyclodec-4-yn-1-yl] acetate is sourced from PubChem (CID 163097967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).