[(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

C30H48N4O5 — CID 163045088

IUPAC[(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
SMILESC/N=C(\N)N[C@H]1CCC[C@@H]2CC[C@H]([C@H](O)C[C@@H](CCc3ccc(O)c(OC4CCNCC4)c3)OC(C)=O)C[C@@H]21
InChIInChI=1S/C30H48N4O5/c1-19(35)38-24(10-6-20-7-11-27(36)29(16-20)39-23-12-14-33-15-13-23)18-28(37)22-9-8-21-4-3-5-26(25(21)17-22)34-30(31)32-2/h7,11,16,21-26,28,33,36-37H,3-6,8-10,12-15,17-18H2,1-2H3,(H3,31,32,34)/t21-,22+,24-,25+,26+,28-/m1/s1
InChIKeyYHEXWWWEENOIHG-DVSZSNRISA-N
MW544.74 g/mol
LogP3.26
Rot. Bonds10

About [(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

[(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 (PubChem CID 163045088) has the molecular formula C30H48N4O5 and a molecular weight of 544.74 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163045088
Molecular FormulaC30H48N4O5
Molecular Weight544.74 g/mol
Exact Mass544.36
IUPAC Name[(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
SMILESC/N=C(\N)N[C@H]1CCC[C@@H]2CC[C@H]([C@H](O)C[C@@H](CCc3ccc(O)c(OC4CCNCC4)c3)OC(C)=O)C[C@@H]21
InChIInChI=1S/C30H48N4O5/c1-19(35)38-24(10-6-20-7-11-27(36)29(16-20)39-23-12-14-33-15-13-23)18-28(37)22-9-8-21-4-3-5-26(25(21)17-22)34-30(31)32-2/h7,11,16,21-26,28,33,36-37H,3-6,8-10,12-15,17-18H2,1-2H3,(H3,31,32,34)/t21-,22+,24-,25+,26+,28-/m1/s1
InChIKeyYHEXWWWEENOIHG-DVSZSNRISA-N
XLogP3.26
TPSA138.43 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.74
LogP ≤ 53.26
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'}

Analyze [(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 with MolForge

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Related Compounds

[(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
[1-(13-amino-3,12,14,16-tetrazatetracyclo[14.3.1.13,18.05,10]henicos-13-en-8-yl)-1-hydroxy-5-(4-hydroxy-3-piperidin-4-yloxyphenyl)pentan-3-yl] acetate
CID 162836609
[(3R,5S)-5-hydroxy-1-(4-hydroxy-3-piperidin-4-yloxyphenyl)-10-[[(2S)-2-hydroxypropyl]amino]decan-3-yl] acetate
CID 162900037
[(3R,5S)-3-acetyloxy-1-(3-cyclopentyloxy-4-hydroxyphenyl)decan-5-yl] acetate
CID 162826113
[(3R,5S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxydecan-3-yl] acetate
CID 162936966
[(3R,5S,7S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-7-(hydroxymethyl)decan-3-yl] acetate
CID 163024108
[(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxyphenyl)pentan-3-yl] acetate
CID 163026614
[(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,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
[1-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]-5-hydroxydecan-3-yl] acetate
CID 162995410
[7-(6-amino-3,5,7,12-tetrazatricyclo[10.3.1.13,14]heptadec-5-en-9-yl)-1-[3-(2-benzylpiperidin-4-yl)oxy-4-hydroxyphenyl]-5-hydroxyheptan-3-yl] acetate
CID 163102724
(3S,5S)-1-(3-cyclohexyloxy-4-hydroxyphenyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)heptane-3,5-diol
CID 163096425

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C/N=C(\N)N[C@H]1CCC[C@@H]2CC[C@H]([C@H](O)C[C@@H](CCc3ccc(O)c(OC4CCNCC4)c3)OC(C)=O)C[C@@H]21.
What is the InChIKey of [(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?
The InChIKey is YHEXWWWEENOIHG-DVSZSNRISA-N. The full InChI is InChI=1S/C30H48N4O5/c1-19(35)38-24(10-6-20-7-11-27(36)29(16-20)39-23-12-14-33-15-13-23)18-28(37)22-9-8-21-4-3-5-26(25(21)17-22)34-30(31)32-2/h7,11,16,21-26,28,33,36-37H,3-6,8-10,12-15,17-18H2,1-2H3,(H3,31,32,34)/t21-,22+,24-,25+,26+,28-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 544.74 g/mol, XLogP of 3.26, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163045088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).