[(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

C32H51N5O6 — CID 162938886

IUPAC[(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
SMILESC/N=C(\N)NC[C@]1(CCNC[C@H](C)O)C#CC[C@H](Cc2ccc(O)c(OC3CCNCC3)c2)[C@@H](OC(C)=O)C[C@@H](O)CC1
InChIInChI=1S/C32H51N5O6/c1-22(38)20-36-16-13-32(21-37-31(33)34-3)11-4-5-25(29(42-23(2)39)19-26(40)8-12-32)17-24-6-7-28(41)30(18-24)43-27-9-14-35-15-10-27/h6-7,18,22,25-27,29,35-36,38,40-41H,5,8-10,12-17,19-21H2,1-3H3,(H3,33,34,37)/t22-,25+,26-,29-,32+/m0/s1
InChIKeyKXLFSJLKVLVJFJ-NTVBBECASA-N
MW601.79 g/mol
LogP1.43
Rot. Bonds12

About [(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

[(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 (PubChem CID 162938886) has the molecular formula C32H51N5O6 and a molecular weight of 601.79 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162938886
Molecular FormulaC32H51N5O6
Molecular Weight601.79 g/mol
Exact Mass601.38
IUPAC Name[(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
SMILESC/N=C(\N)NC[C@]1(CCNC[C@H](C)O)C#CC[C@H](Cc2ccc(O)c(OC3CCNCC3)c2)[C@@H](OC(C)=O)C[C@@H](O)CC1
InChIInChI=1S/C32H51N5O6/c1-22(38)20-36-16-13-32(21-37-31(33)34-3)11-4-5-25(29(42-23(2)39)19-26(40)8-12-32)17-24-6-7-28(41)30(18-24)43-27-9-14-35-15-10-27/h6-7,18,22,25-27,29,35-36,38,40-41H,5,8-10,12-17,19-21H2,1-3H3,(H3,33,34,37)/t22-,25+,26-,29-,32+/m0/s1
InChIKeyKXLFSJLKVLVJFJ-NTVBBECASA-N
XLogP1.43
TPSA170.69 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.79
LogP ≤ 51.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(1S,2S,6S,9S)-6-ethyl-9-hydroxy-2-[(4-hydroxy-3-piperidin-4-yloxyphenyl)methyl]cyclodec-4-yn-1-yl] acetate
CID 162832272
[(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,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
[(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
[(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
[(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
[(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
[(3R,5S)-5-hydroxy-1-(4-hydroxy-3-piperidin-4-yloxyphenyl)-10-[[(2S)-2-hydroxypropyl]amino]decan-3-yl] acetate
CID 162900037
[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-[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C/N=C(\N)NC[C@]1(CCNC[C@H](C)O)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,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?
The InChIKey is KXLFSJLKVLVJFJ-NTVBBECASA-N. The full InChI is InChI=1S/C32H51N5O6/c1-22(38)20-36-16-13-32(21-37-31(33)34-3)11-4-5-25(29(42-23(2)39)19-26(40)8-12-32)17-24-6-7-28(41)30(18-24)43-27-9-14-35-15-10-27/h6-7,18,22,25-27,29,35-36,38,40-41H,5,8-10,12-17,19-21H2,1-3H3,(H3,33,34,37)/t22-,25+,26-,29-,32+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 601.79 g/mol, XLogP of 1.43, 12 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162938886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).