(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

C40H54N3O7- — CID 162792412

IUPAC(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
SMILESCC[C@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(O[C@@H]3[C@@H](O)[C@@H](O)CC[C@@H]3[C@H](Cc3ccc[n-]3)c3ccnc(N)c3)c2)[C@@H](OCCO)CCCC1
InChIInChI=1S/C40H54N3O7/c1-2-26-7-3-4-11-36(49-22-21-44)31(10-5-8-26)33(45)15-12-27-13-16-34(46)37(23-27)50-40-30(14-17-35(47)39(40)48)32(25-29-9-6-19-42-29)28-18-20-43-38(41)24-28/h6,9,13,16,18-20,23-24,26,30-33,35-36,39-40,44-48H,2-4,7,10-12,14-15,17,21-22,25H2,1H3,(H2,41,43)/q-1/t26-,30-,31-,32-,33-,35+,36+,39+,40+/m1/s1
InChIKeyPCQGXDULCQTSTF-HDEPXXQYSA-N
MW688.89 g/mol
LogP4.51
Rot. Bonds14

About (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

(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 (PubChem CID 162792412) has the molecular formula C40H54N3O7- and a molecular weight of 688.89 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162792412
Molecular FormulaC40H54N3O7-
Molecular Weight688.89 g/mol
Exact Mass688.40
IUPAC Name(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
SMILESCC[C@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(O[C@@H]3[C@@H](O)[C@@H](O)CC[C@@H]3[C@H](Cc3ccc[n-]3)c3ccnc(N)c3)c2)[C@@H](OCCO)CCCC1
InChIInChI=1S/C40H54N3O7/c1-2-26-7-3-4-11-36(49-22-21-44)31(10-5-8-26)33(45)15-12-27-13-16-34(46)37(23-27)50-40-30(14-17-35(47)39(40)48)32(25-29-9-6-19-42-29)28-18-20-43-38(41)24-28/h6,9,13,16,18-20,23-24,26,30-33,35-36,39-40,44-48H,2-4,7,10-12,14-15,17,21-22,25H2,1H3,(H2,41,43)/q-1/t26-,30-,31-,32-,33-,35+,36+,39+,40+/m1/s1
InChIKeyPCQGXDULCQTSTF-HDEPXXQYSA-N
XLogP4.51
TPSA172.62 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.89
LogP ≤ 54.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(O[C@@H]3[C@@H](O)[C@@H](O)CC[C@@H]3[C@H](Cc3ccc[n-]3)c3ccnc(N)c3)c2)[C@@H](OCCO)CCCC1.
What is the InChIKey of (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?
The InChIKey is PCQGXDULCQTSTF-HDEPXXQYSA-N. The full InChI is InChI=1S/C40H54N3O7/c1-2-26-7-3-4-11-36(49-22-21-44)31(10-5-8-26)33(45)15-12-27-13-16-34(46)37(23-27)50-40-30(14-17-35(47)39(40)48)32(25-29-9-6-19-42-29)28-18-20-43-38(41)24-28/h6,9,13,16,18-20,23-24,26,30-33,35-36,39-40,44-48H,2-4,7,10-12,14-15,17,21-22,25H2,1H3,(H2,41,43)/q-1/t26-,30-,31-,32-,33-,35+,36+,39+,40+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 688.89 g/mol, XLogP of 4.51, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162792412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).