[(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

C31H53N5O6 — CID 162825867

IUPAC[(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
SMILESC/N=C(\N)NC[C@@H]1C[C@H]([C@H](O)C[C@@H](CCc2ccc(O)c(OC3CCNCC3)c2)OC(C)=O)CC[C@H]1CNC[C@H](C)O
InChIInChI=1S/C31H53N5O6/c1-20(37)17-35-18-24-7-6-23(15-25(24)19-36-31(32)33-3)29(40)16-27(41-21(2)38)8-4-22-5-9-28(39)30(14-22)42-26-10-12-34-13-11-26/h5,9,14,20,23-27,29,34-35,37,39-40H,4,6-8,10-13,15-19H2,1-3H3,(H3,32,33,36)/t20-,23+,24-,25-,27+,29+/m0/s1
InChIKeyKVNSFYMXNIZNCT-ZKCKPKDWSA-N
MW591.79 g/mol
LogP1.68
Rot. Bonds15

About [(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

[(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 (PubChem CID 162825867) has the molecular formula C31H53N5O6 and a molecular weight of 591.79 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162825867
Molecular FormulaC31H53N5O6
Molecular Weight591.79 g/mol
Exact Mass591.40
IUPAC Name[(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
SMILESC/N=C(\N)NC[C@@H]1C[C@H]([C@H](O)C[C@@H](CCc2ccc(O)c(OC3CCNCC3)c2)OC(C)=O)CC[C@H]1CNC[C@H](C)O
InChIInChI=1S/C31H53N5O6/c1-20(37)17-35-18-24-7-6-23(15-25(24)19-36-31(32)33-3)29(40)16-27(41-21(2)38)8-4-22-5-9-28(39)30(14-22)42-26-10-12-34-13-11-26/h5,9,14,20,23-27,29,34-35,37,39-40H,4,6-8,10-13,15-19H2,1-3H3,(H3,32,33,36)/t20-,23+,24-,25-,27+,29+/m0/s1
InChIKeyKVNSFYMXNIZNCT-ZKCKPKDWSA-N
XLogP1.68
TPSA170.69 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.79
LogP ≤ 51.68
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(3R,5S)-5-hydroxy-1-(4-hydroxy-3-piperidin-4-yloxyphenyl)-10-[[(2S)-2-hydroxypropyl]amino]decan-3-yl] acetate
CID 162900037
[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
[(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
[(3R,5S,7S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-7-(hydroxymethyl)decan-3-yl] acetate
CID 163024108
[(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
[(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
[1-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]-5-hydroxydecan-3-yl] acetate
CID 162995410
1-[4-[8-amino-3-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-10-bicyclo[4.3.1]decanyl]-2-methylbutyl]-2-methylguanidine
CID 163060011
[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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C/N=C(\N)NC[C@@H]1C[C@H]([C@H](O)C[C@@H](CCc2ccc(O)c(OC3CCNCC3)c2)OC(C)=O)CC[C@H]1CNC[C@H](C)O.
What is the InChIKey of [(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?
The InChIKey is KVNSFYMXNIZNCT-ZKCKPKDWSA-N. The full InChI is InChI=1S/C31H53N5O6/c1-20(37)17-35-18-24-7-6-23(15-25(24)19-36-31(32)33-3)29(40)16-27(41-21(2)38)8-4-22-5-9-28(39)30(14-22)42-26-10-12-34-13-11-26/h5,9,14,20,23-27,29,34-35,37,39-40H,4,6-8,10-13,15-19H2,1-3H3,(H3,32,33,36)/t20-,23+,24-,25-,27+,29+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 591.79 g/mol, XLogP of 1.68, 15 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162825867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).