[(1S,2R,6S,9S)-9-hydroxy-2-[(4-hydroxy-3-piperidin-4-yloxyphenyl)methyl]-6-[[(N'-methylcarbamimidoyl)amino]methyl]-6-(1-methylcyclopentyl)cyclodec-4-yn-1-yl] acetate

C33H50N4O5 — CID 162837815

IUPAC[(1S,2R,6S,9S)-9-hydroxy-2-[(4-hydroxy-3-piperidin-4-yloxyphenyl)methyl]-6-[[(N'-methylcarbamimidoyl)amino]methyl]-6-(1-methylcyclopentyl)cyclodec-4-yn-1-yl] acetate
SMILESC/N=C(\N)NC[C@@]1(C2(C)CCCC2)C#CC[C@@H](Cc2ccc(O)c(OC3CCNCC3)c2)[C@@H](OC(C)=O)C[C@@H](O)CC1
InChIInChI=1S/C33H50N4O5/c1-23(38)41-29-21-26(39)10-16-33(22-37-31(34)35-3,32(2)13-4-5-14-32)15-6-7-25(29)19-24-8-9-28(40)30(20-24)42-27-11-17-36-18-12-27/h8-9,20,25-27,29,36,39-40H,4-5,7,10-14,16-19,21-22H2,1-3H3,(H3,34,35,37)/t25-,26-,29-,33+/m0/s1
InChIKeyZPYCWZUWCIRQJP-VXXLZUJLSA-N
MW582.79 g/mol
LogP3.65
Rot. Bonds8

About [(1S,2R,6S,9S)-9-hydroxy-2-[(4-hydroxy-3-piperidin-4-yloxyphenyl)methyl]-6-[[(N'-methylcarbamimidoyl)amino]methyl]-6-(1-methylcyclopentyl)cyclodec-4-yn-1-yl] acetate

[(1S,2R,6S,9S)-9-hydroxy-2-[(4-hydroxy-3-piperidin-4-yloxyphenyl)methyl]-6-[[(N'-methylcarbamimidoyl)amino]methyl]-6-(1-methylcyclopentyl)cyclodec-4-yn-1-yl] acetate (PubChem CID 162837815) has the molecular formula C33H50N4O5 and a molecular weight of 582.79 g/mol. Its IUPAC name is [(1S,2R,6S,9S)-9-hydroxy-2-[(4-hydroxy-3-piperidin-4-yloxyphenyl)methyl]-6-[[(N'-methylcarbamimidoyl)amino]methyl]-6-(1-methylcyclopentyl)cyclodec-4-yn-1-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,6S,9S)-9-hydroxy-2-[(4-hydroxy-3-piperidin-4-yloxyphenyl)methyl]-6-[[(N'-methylcarbamimidoyl)amino]methyl]-6-(1-methylcyclopentyl)cyclodec-4-yn-1-yl] acetate
PubChem CID162837815
Molecular FormulaC33H50N4O5
Molecular Weight582.79 g/mol
Exact Mass582.38
IUPAC Name[(1S,2R,6S,9S)-9-hydroxy-2-[(4-hydroxy-3-piperidin-4-yloxyphenyl)methyl]-6-[[(N'-methylcarbamimidoyl)amino]methyl]-6-(1-methylcyclopentyl)cyclodec-4-yn-1-yl] acetate
SMILESC/N=C(\N)NC[C@@]1(C2(C)CCCC2)C#CC[C@@H](Cc2ccc(O)c(OC3CCNCC3)c2)[C@@H](OC(C)=O)C[C@@H](O)CC1
InChIInChI=1S/C33H50N4O5/c1-23(38)41-29-21-26(39)10-16-33(22-37-31(34)35-3,32(2)13-4-5-14-32)15-6-7-25(29)19-24-8-9-28(40)30(20-24)42-27-11-17-36-18-12-27/h8-9,20,25-27,29,36,39-40H,4-5,7,10-14,16-19,21-22H2,1-3H3,(H3,34,35,37)/t25-,26-,29-,33+/m0/s1
InChIKeyZPYCWZUWCIRQJP-VXXLZUJLSA-N
XLogP3.65
TPSA138.43 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.79
LogP ≤ 53.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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,6S,9S)-9-hydroxy-2-[(4-hydroxy-3-piperidin-4-yloxyphenyl)methyl]-6-[[(N'-methylcarbamimidoyl)amino]methyl]-6-(1-methylcyclopentyl)cyclodec-4-yn-1-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,2S,6R,9S)-9-hydroxy-2-[(4-hydroxy-3-piperidin-4-yloxyphenyl)methyl]-6-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]-6-[[(N'-methylcarbamimidoyl)amino]methyl]cyclodec-4-yn-1-yl] acetate
CID 162938886
[(1S,2S,6S,9S)-6-ethyl-9-hydroxy-2-[(4-hydroxy-3-piperidin-4-yloxyphenyl)methyl]cyclodec-4-yn-1-yl] acetate
CID 162832272
[(5R,6S,9S,11S,12S)-9-hydroxy-12-[[4-hydroxy-2-(hydroxymethyl)-5-piperidin-4-yloxyphenyl]methyl]-5-[(N'-methylcarbamimidoyl)amino]spiro[5.9]pentadec-14-yn-11-yl] acetate
CID 163093435
[(5R,6R,9S,11R,12S)-9-hydroxy-12-[[4-hydroxy-2-(hydroxymethyl)-5-piperidin-4-yloxyphenyl]methyl]-5-[(N'-methylcarbamimidoyl)amino]spiro[5.9]pentadec-14-yn-11-yl] acetate
CID 163093434
[(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
[(1S,2R,6R,9S)-6-ethyl-9-hydroxy-2-[[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]methyl]-6-[[(N'-methylcarbamimidoyl)amino]methyl]cyclodec-4-yn-1-yl] acetate
CID 163073991
[(1S,2S,6R,9S)-6-ethyl-9-hydroxy-2-[[4-hydroxy-2-(hydroxymethyl)-5-[(2S,4R)-2-(methylaminomethyl)piperidin-4-yl]oxyphenyl]methyl]-6-[[(N'-methylcarbamimidoyl)amino]methyl]cyclodec-4-yn-1-yl] acetate
CID 162826739
[9-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-6-[3-(1H-indol-3-yl)propyl]cyclodec-4-yn-1-yl] acetate
CID 162829289
[(1R,3R)-1-hydroxy-5-(4-hydroxy-3-piperidin-4-yloxyphenyl)-1-[(1R,3R,4R)-4-[[[(2S)-2-hydroxypropyl]amino]methyl]-3-[[(N'-methylcarbamimidoyl)amino]methyl]cyclohexyl]pentan-3-yl] acetate
CID 162825867
[(1R,3R)-1-[(2S,4aR,8S,8aS)-8-[(N'-methylcarbamimidoyl)amino]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1-hydroxy-5-(4-hydroxy-3-piperidin-4-yloxyphenyl)pentan-3-yl] acetate
CID 163045088
[6-ethyl-9-hydroxy-2-[[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]methyl]cyclodec-4-yn-1-yl] acetate
CID 163060772
N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-4-(methoxymethyl)piperidine-4-carboxamide
CID 120630974

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6S,9S)-9-hydroxy-2-[(4-hydroxy-3-piperidin-4-yloxyphenyl)methyl]-6-[[(N'-methylcarbamimidoyl)amino]methyl]-6-(1-methylcyclopentyl)cyclodec-4-yn-1-yl] acetate?
The IUPAC name of [(1S,2R,6S,9S)-9-hydroxy-2-[(4-hydroxy-3-piperidin-4-yloxyphenyl)methyl]-6-[[(N'-methylcarbamimidoyl)amino]methyl]-6-(1-methylcyclopentyl)cyclodec-4-yn-1-yl] acetate (CID 162837815) is [(1S,2R,6S,9S)-9-hydroxy-2-[(4-hydroxy-3-piperidin-4-yloxyphenyl)methyl]-6-[[(N'-methylcarbamimidoyl)amino]methyl]-6-(1-methylcyclopentyl)cyclodec-4-yn-1-yl] acetate.
What is the SMILES notation for [(1S,2R,6S,9S)-9-hydroxy-2-[(4-hydroxy-3-piperidin-4-yloxyphenyl)methyl]-6-[[(N'-methylcarbamimidoyl)amino]methyl]-6-(1-methylcyclopentyl)cyclodec-4-yn-1-yl] acetate?
The canonical SMILES for [(1S,2R,6S,9S)-9-hydroxy-2-[(4-hydroxy-3-piperidin-4-yloxyphenyl)methyl]-6-[[(N'-methylcarbamimidoyl)amino]methyl]-6-(1-methylcyclopentyl)cyclodec-4-yn-1-yl] acetate is C/N=C(\N)NC[C@@]1(C2(C)CCCC2)C#CC[C@@H](Cc2ccc(O)c(OC3CCNCC3)c2)[C@@H](OC(C)=O)C[C@@H](O)CC1.
What is the InChIKey of [(1S,2R,6S,9S)-9-hydroxy-2-[(4-hydroxy-3-piperidin-4-yloxyphenyl)methyl]-6-[[(N'-methylcarbamimidoyl)amino]methyl]-6-(1-methylcyclopentyl)cyclodec-4-yn-1-yl] acetate?
The InChIKey is ZPYCWZUWCIRQJP-VXXLZUJLSA-N. The full InChI is InChI=1S/C33H50N4O5/c1-23(38)41-29-21-26(39)10-16-33(22-37-31(34)35-3,32(2)13-4-5-14-32)15-6-7-25(29)19-24-8-9-28(40)30(20-24)42-27-11-17-36-18-12-27/h8-9,20,25-27,29,36,39-40H,4-5,7,10-14,16-19,21-22H2,1-3H3,(H3,34,35,37)/t25-,26-,29-,33+/m0/s1.
What are the key properties of [(1S,2R,6S,9S)-9-hydroxy-2-[(4-hydroxy-3-piperidin-4-yloxyphenyl)methyl]-6-[[(N'-methylcarbamimidoyl)amino]methyl]-6-(1-methylcyclopentyl)cyclodec-4-yn-1-yl] acetate?
[(1S,2R,6S,9S)-9-hydroxy-2-[(4-hydroxy-3-piperidin-4-yloxyphenyl)methyl]-6-[[(N'-methylcarbamimidoyl)amino]methyl]-6-(1-methylcyclopentyl)cyclodec-4-yn-1-yl] acetate has a molecular weight of 582.79 g/mol, XLogP of 3.65, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6S,9S)-9-hydroxy-2-[(4-hydroxy-3-piperidin-4-yloxyphenyl)methyl]-6-[[(N'-methylcarbamimidoyl)amino]methyl]-6-(1-methylcyclopentyl)cyclodec-4-yn-1-yl] acetate is sourced from PubChem (CID 162837815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).