(2R,3R,5S)-5-(2-amino-4-pyridinyl)-3-[5-[(3R)-3-[(1R,5S,7R,10S)-5-ethyl-10-hydroxy-7-[[(2S)-2-hydroxypropyl]amino]cyclodec-3-yn-1-yl]-3-hydroxypropyl]-2-hydroxyphenoxy]-6-(1H-pyrrol-2-yl)hexane-1,2-diol

C39H56N4O7 — CID 162908475

IUPAC(2R,3R,5S)-5-(2-amino-4-pyridinyl)-3-[5-[(3R)-3-[(1R,5S,7R,10S)-5-ethyl-10-hydroxy-7-[[(2S)-2-hydroxypropyl]amino]cyclodec-3-yn-1-yl]-3-hydroxypropyl]-2-hydroxyphenoxy]-6-(1H-pyrrol-2-yl)hexane-1,2-diol
SMILESCC[C@@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(O[C@H](C[C@H](Cc3ccc[nH]3)c3ccnc(N)c3)[C@H](O)CO)c2)[C@@H](O)CC[C@@H](NC[C@H](C)O)C1
InChIInChI=1S/C39H56N4O7/c1-3-26-6-4-8-32(34(47)14-11-31(18-26)43-23-25(2)45)33(46)12-9-27-10-13-35(48)37(19-27)50-38(36(49)24-44)21-29(20-30-7-5-16-41-30)28-15-17-42-39(40)22-28/h5,7,10,13,15-17,19,22,25-26,29,31-34,36,38,41,43-49H,3,8-9,11-12,14,18,20-21,23-24H2,1-2H3,(H2,40,42)/t25-,26+,29-,31+,32+,33+,34-,36+,38+/m0/s1
InChIKeyJZSPHINJZCRNAT-CWOGBMRQSA-N
MW692.90 g/mol
LogP3.43
Rot. Bonds17

About (2R,3R,5S)-5-(2-amino-4-pyridinyl)-3-[5-[(3R)-3-[(1R,5S,7R,10S)-5-ethyl-10-hydroxy-7-[[(2S)-2-hydroxypropyl]amino]cyclodec-3-yn-1-yl]-3-hydroxypropyl]-2-hydroxyphenoxy]-6-(1H-pyrrol-2-yl)hexane-1,2-diol

(2R,3R,5S)-5-(2-amino-4-pyridinyl)-3-[5-[(3R)-3-[(1R,5S,7R,10S)-5-ethyl-10-hydroxy-7-[[(2S)-2-hydroxypropyl]amino]cyclodec-3-yn-1-yl]-3-hydroxypropyl]-2-hydroxyphenoxy]-6-(1H-pyrrol-2-yl)hexane-1,2-diol (PubChem CID 162908475) has the molecular formula C39H56N4O7 and a molecular weight of 692.90 g/mol. Its IUPAC name is (2R,3R,5S)-5-(2-amino-4-pyridinyl)-3-[5-[(3R)-3-[(1R,5S,7R,10S)-5-ethyl-10-hydroxy-7-[[(2S)-2-hydroxypropyl]amino]cyclodec-3-yn-1-yl]-3-hydroxypropyl]-2-hydroxyphenoxy]-6-(1H-pyrrol-2-yl)hexane-1,2-diol.

Molecular Properties

Compound Name(2R,3R,5S)-5-(2-amino-4-pyridinyl)-3-[5-[(3R)-3-[(1R,5S,7R,10S)-5-ethyl-10-hydroxy-7-[[(2S)-2-hydroxypropyl]amino]cyclodec-3-yn-1-yl]-3-hydroxypropyl]-2-hydroxyphenoxy]-6-(1H-pyrrol-2-yl)hexane-1,2-diol
PubChem CID162908475
Molecular FormulaC39H56N4O7
Molecular Weight692.90 g/mol
Exact Mass692.41
IUPAC Name(2R,3R,5S)-5-(2-amino-4-pyridinyl)-3-[5-[(3R)-3-[(1R,5S,7R,10S)-5-ethyl-10-hydroxy-7-[[(2S)-2-hydroxypropyl]amino]cyclodec-3-yn-1-yl]-3-hydroxypropyl]-2-hydroxyphenoxy]-6-(1H-pyrrol-2-yl)hexane-1,2-diol
SMILESCC[C@@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(O[C@H](C[C@H](Cc3ccc[nH]3)c3ccnc(N)c3)[C@H](O)CO)c2)[C@@H](O)CC[C@@H](NC[C@H](C)O)C1
InChIInChI=1S/C39H56N4O7/c1-3-26-6-4-8-32(34(47)14-11-31(18-26)43-23-25(2)45)33(46)12-9-27-10-13-35(48)37(19-27)50-38(36(49)24-44)21-29(20-30-7-5-16-41-30)28-15-17-42-39(40)22-28/h5,7,10,13,15-17,19,22,25-26,29,31-34,36,38,41,43-49H,3,8-9,11-12,14,18,20-21,23-24H2,1-2H3,(H2,40,42)/t25-,26+,29-,31+,32+,33+,34-,36+,38+/m0/s1
InChIKeyJZSPHINJZCRNAT-CWOGBMRQSA-N
XLogP3.43
TPSA197.34 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.90
LogP ≤ 53.43
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R,3R,5S)-5-(2-amino-4-pyridinyl)-3-[5-[(3R)-3-[(1R,5S,7R,10S)-5-ethyl-10-hydroxy-7-[[(2S)-2-hydroxypropyl]amino]cyclodec-3-yn-1-yl]-3-hydroxypropyl]-2-hydroxyphenoxy]-6-(1H-pyrrol-2-yl)hexane-1,2-diol with MolForge

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Related Compounds

(1S,2R,6R,8S)-2-[(1R)-3-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]-1-hydroxypropyl]-6-ethyl-8-[[(2S)-2-hydroxypropyl]amino]cyclodec-4-yn-1-ol
CID 162932236
(2R,3S,5S)-5-(2-amino-4-pyridinyl)-3-[2-hydroxy-5-[(3R)-3-hydroxy-3-[(1S,5R,10S)-10-hydroxy-5-(2-hydroxyethyl)cyclodec-3-yn-1-yl]propyl]phenoxy]-6-(1H-pyrrol-2-yl)hexane-1,2-diol
CID 162801593
13-[3-[5-(2-amino-4-pyridinyl)-1,2-dihydroxy-6-(1H-pyrrol-2-yl)hexan-3-yl]oxy-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol
CID 163041309
(2R,3R,5S)-5-(2-amino-4-pyridinyl)-3-[5-[(1R,4R,9S,10S,11R,13R)-4-ethyl-11-hydroxy-9-(2-hydroxyethoxy)-13-bicyclo[8.5.0]pentadec-14-en-2-ynyl]-2-hydroxyphenoxy]-6-(1H-pyrrol-2-yl)hexane-1,2-diol
CID 162858098
(1S,2S,6S)-2-[(1R)-3-[3-[(2R,4S)-4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]-1-hydroxypropyl]-6-(2-hydroxyethyl)cyclodec-4-yn-1-ol
CID 163054388
13-[3-[2-(2-amino-4-pyridinyl)-5,7-dihydroxy-1-(1H-pyrrol-2-yl)heptan-4-yl]oxy-4-hydroxyphenyl]-7-(1-phenylpropan-2-yl)bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol
CID 162792400
(1S,2S,3S,4S)-4-[(1S)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-yl)ethyl]-3-[5-[(3R)-3-[(1S,5R,10S)-5-ethyl-10-hydroxycyclodec-3-yn-1-yl]-3-hydroxypropyl]-2-hydroxyphenoxy]cyclohexane-1,2-diol
CID 163147968
(1R,2S,7S,10R,13R,15R)-13-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol
CID 163027573
(1S,2S,6S)-2-[(1R)-3-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-hydroxyphenyl]-1-hydroxypropyl]-6-(2-hydroxyethyl)cyclodec-4-yn-1-ol
CID 162792361
(1S,2S,3S,4R)-4-[(1S)-1-(2-amino-4-pyridinyl)-2-pyrrol-1-id-2-ylethyl]-3-[5-[(3R)-3-[(1R,5R,10S)-5-ethyl-10-(2-hydroxyethoxy)cyclodec-3-yn-1-yl]-3-hydroxypropyl]-2-hydroxyphenoxy]cyclohexane-1,2-diol
CID 162792412
1-(2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-6-yl)-5-[3-[3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]pentane-1,3-diol
CID 163085965
5-[3-[3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-hydroxyphenyl]-1-[5-ethyl-3-(2-hydroxypropylamino)cycloheptyl]pentane-1,3-diol
CID 162794703

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S)-5-(2-amino-4-pyridinyl)-3-[5-[(3R)-3-[(1R,5S,7R,10S)-5-ethyl-10-hydroxy-7-[[(2S)-2-hydroxypropyl]amino]cyclodec-3-yn-1-yl]-3-hydroxypropyl]-2-hydroxyphenoxy]-6-(1H-pyrrol-2-yl)hexane-1,2-diol?
The IUPAC name of (2R,3R,5S)-5-(2-amino-4-pyridinyl)-3-[5-[(3R)-3-[(1R,5S,7R,10S)-5-ethyl-10-hydroxy-7-[[(2S)-2-hydroxypropyl]amino]cyclodec-3-yn-1-yl]-3-hydroxypropyl]-2-hydroxyphenoxy]-6-(1H-pyrrol-2-yl)hexane-1,2-diol (CID 162908475) is (2R,3R,5S)-5-(2-amino-4-pyridinyl)-3-[5-[(3R)-3-[(1R,5S,7R,10S)-5-ethyl-10-hydroxy-7-[[(2S)-2-hydroxypropyl]amino]cyclodec-3-yn-1-yl]-3-hydroxypropyl]-2-hydroxyphenoxy]-6-(1H-pyrrol-2-yl)hexane-1,2-diol.
What is the SMILES notation for (2R,3R,5S)-5-(2-amino-4-pyridinyl)-3-[5-[(3R)-3-[(1R,5S,7R,10S)-5-ethyl-10-hydroxy-7-[[(2S)-2-hydroxypropyl]amino]cyclodec-3-yn-1-yl]-3-hydroxypropyl]-2-hydroxyphenoxy]-6-(1H-pyrrol-2-yl)hexane-1,2-diol?
The canonical SMILES for (2R,3R,5S)-5-(2-amino-4-pyridinyl)-3-[5-[(3R)-3-[(1R,5S,7R,10S)-5-ethyl-10-hydroxy-7-[[(2S)-2-hydroxypropyl]amino]cyclodec-3-yn-1-yl]-3-hydroxypropyl]-2-hydroxyphenoxy]-6-(1H-pyrrol-2-yl)hexane-1,2-diol is CC[C@@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(O[C@H](C[C@H](Cc3ccc[nH]3)c3ccnc(N)c3)[C@H](O)CO)c2)[C@@H](O)CC[C@@H](NC[C@H](C)O)C1.
What is the InChIKey of (2R,3R,5S)-5-(2-amino-4-pyridinyl)-3-[5-[(3R)-3-[(1R,5S,7R,10S)-5-ethyl-10-hydroxy-7-[[(2S)-2-hydroxypropyl]amino]cyclodec-3-yn-1-yl]-3-hydroxypropyl]-2-hydroxyphenoxy]-6-(1H-pyrrol-2-yl)hexane-1,2-diol?
The InChIKey is JZSPHINJZCRNAT-CWOGBMRQSA-N. The full InChI is InChI=1S/C39H56N4O7/c1-3-26-6-4-8-32(34(47)14-11-31(18-26)43-23-25(2)45)33(46)12-9-27-10-13-35(48)37(19-27)50-38(36(49)24-44)21-29(20-30-7-5-16-41-30)28-15-17-42-39(40)22-28/h5,7,10,13,15-17,19,22,25-26,29,31-34,36,38,41,43-49H,3,8-9,11-12,14,18,20-21,23-24H2,1-2H3,(H2,40,42)/t25-,26+,29-,31+,32+,33+,34-,36+,38+/m0/s1.
What are the key properties of (2R,3R,5S)-5-(2-amino-4-pyridinyl)-3-[5-[(3R)-3-[(1R,5S,7R,10S)-5-ethyl-10-hydroxy-7-[[(2S)-2-hydroxypropyl]amino]cyclodec-3-yn-1-yl]-3-hydroxypropyl]-2-hydroxyphenoxy]-6-(1H-pyrrol-2-yl)hexane-1,2-diol?
(2R,3R,5S)-5-(2-amino-4-pyridinyl)-3-[5-[(3R)-3-[(1R,5S,7R,10S)-5-ethyl-10-hydroxy-7-[[(2S)-2-hydroxypropyl]amino]cyclodec-3-yn-1-yl]-3-hydroxypropyl]-2-hydroxyphenoxy]-6-(1H-pyrrol-2-yl)hexane-1,2-diol has a molecular weight of 692.90 g/mol, XLogP of 3.43, 17 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S)-5-(2-amino-4-pyridinyl)-3-[5-[(3R)-3-[(1R,5S,7R,10S)-5-ethyl-10-hydroxy-7-[[(2S)-2-hydroxypropyl]amino]cyclodec-3-yn-1-yl]-3-hydroxypropyl]-2-hydroxyphenoxy]-6-(1H-pyrrol-2-yl)hexane-1,2-diol is sourced from PubChem (CID 162908475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).