[(2R,3S,4R,5R)-5-[4-[(2-butoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-2-[(2-cyclopentylacetyl)oxymethyl]-4-hydroxyoxolan-3-yl] (2R)-2-amino-3-methylbutanoate

C32H46N6O8 — CID 171807827

IUPAC[(2R,3S,4R,5R)-5-[4-[(2-butoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-2-[(2-cyclopentylacetyl)oxymethyl]-4-hydroxyoxolan-3-yl] (2R)-2-amino-3-methylbutanoate
SMILESCCCCOC(C)(C)C(=O)Nc1ncnn2c([C@]3(C#N)O[C@H](COC(=O)CC4CCCC4)[C@@H](OC(=O)[C@H](N)C(C)C)[C@H]3O)ccc12
InChIInChI=1S/C32H46N6O8/c1-6-7-14-44-31(4,5)30(42)37-28-21-12-13-23(38(21)36-18-35-28)32(17-33)27(40)26(45-29(41)25(34)19(2)3)22(46-32)16-43-24(39)15-20-10-8-9-11-20/h12-13,18-20,22,25-27,40H,6-11,14-16,34H2,1-5H3,(H,35,36,37,42)/t22-,25-,26-,27-,32+/m1/s1
InChIKeyQYLLLQOZNMYZDG-MJQGLBBASA-N
MW642.75 g/mol
LogP2.76
Rot. Bonds14

About [(2R,3S,4R,5R)-5-[4-[(2-butoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-2-[(2-cyclopentylacetyl)oxymethyl]-4-hydroxyoxolan-3-yl] (2R)-2-amino-3-methylbutanoate

[(2R,3S,4R,5R)-5-[4-[(2-butoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-2-[(2-cyclopentylacetyl)oxymethyl]-4-hydroxyoxolan-3-yl] (2R)-2-amino-3-methylbutanoate (PubChem CID 171807827) has the molecular formula C32H46N6O8 and a molecular weight of 642.75 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[4-[(2-butoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-2-[(2-cyclopentylacetyl)oxymethyl]-4-hydroxyoxolan-3-yl] (2R)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[4-[(2-butoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-2-[(2-cyclopentylacetyl)oxymethyl]-4-hydroxyoxolan-3-yl] (2R)-2-amino-3-methylbutanoate
PubChem CID171807827
Molecular FormulaC32H46N6O8
Molecular Weight642.75 g/mol
Exact Mass642.34
IUPAC Name[(2R,3S,4R,5R)-5-[4-[(2-butoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-2-[(2-cyclopentylacetyl)oxymethyl]-4-hydroxyoxolan-3-yl] (2R)-2-amino-3-methylbutanoate
SMILESCCCCOC(C)(C)C(=O)Nc1ncnn2c([C@]3(C#N)O[C@H](COC(=O)CC4CCCC4)[C@@H](OC(=O)[C@H](N)C(C)C)[C@H]3O)ccc12
InChIInChI=1S/C32H46N6O8/c1-6-7-14-44-31(4,5)30(42)37-28-21-12-13-23(38(21)36-18-35-28)32(17-33)27(40)26(45-29(41)25(34)19(2)3)22(46-32)16-43-24(39)15-20-10-8-9-11-20/h12-13,18-20,22,25-27,40H,6-11,14-16,34H2,1-5H3,(H,35,36,37,42)/t22-,25-,26-,27-,32+/m1/s1
InChIKeyQYLLLQOZNMYZDG-MJQGLBBASA-N
XLogP2.76
TPSA200.39 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.75
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-5-[4-[(2-butoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-2-[(2-cyclopentylacetyl)oxymethyl]-4-hydroxyoxolan-3-yl] (2R)-2-amino-3-methylbutanoate with MolForge

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Related Compounds

[(2R,3S,4R,5R)-5-[4-[(2-butoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2R)-2-amino-3-methylbutanoate
CID 171807886
[(2R,3S,4R,5S)-5-[4-[(2-butoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(2-cyclopentylacetyl)oxymethyl]-5-(dimethylamino)-4-hydroxyoxolan-3-yl] (2R)-2-amino-3-methylbutanoate
CID 171808004
[(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[4-[(2-hydroxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate
CID 169234505
[(2R,3S,4R,5R)-5-cyano-5-[4-[(2-ethoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 171807868
[(2R,4R,5R)-5-[4-[(2-butoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxyoxolan-2-yl]methyl 2-cycloheptylacetate
CID 174107739
[(2R,3S,4R,5R)-5-cyano-2-[(2-cyclobutylacetyl)oxymethyl]-5-[4-[(2-ethoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxyoxolan-3-yl] (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 169234560
[(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[4-[(2-methoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 171807940
[(2R,3S,4R,5R)-5-cyano-2-[(2-cyclobutylacetyl)oxymethyl]-4-hydroxy-5-[4-[[(2S)-2-methylbutanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] (2R)-2-amino-3,3-dimethylbutanoate
CID 176828257
[(2R,3S,4R,5R)-5-(4-acetamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(2-cyclohexylacetyl)oxy-4-hydroxyoxolan-2-yl]methyl 2-amino-3,3-dimethylbutanoate
CID 170063492
[(2R,3S,4R,5R)-5-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-cyclohexylacetate
CID 166530815
[(3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[4-(prop-1-en-2-yloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate
CID 166531133
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(2-cyclohexylacetyl)oxy-4-hydroxyoxolan-2-yl]methyl (2S)-2,3,3-trimethylbutanoate
CID 170054948

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[4-[(2-butoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-2-[(2-cyclopentylacetyl)oxymethyl]-4-hydroxyoxolan-3-yl] (2R)-2-amino-3-methylbutanoate?
The IUPAC name of [(2R,3S,4R,5R)-5-[4-[(2-butoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-2-[(2-cyclopentylacetyl)oxymethyl]-4-hydroxyoxolan-3-yl] (2R)-2-amino-3-methylbutanoate (CID 171807827) is [(2R,3S,4R,5R)-5-[4-[(2-butoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-2-[(2-cyclopentylacetyl)oxymethyl]-4-hydroxyoxolan-3-yl] (2R)-2-amino-3-methylbutanoate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[4-[(2-butoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-2-[(2-cyclopentylacetyl)oxymethyl]-4-hydroxyoxolan-3-yl] (2R)-2-amino-3-methylbutanoate?
The canonical SMILES for [(2R,3S,4R,5R)-5-[4-[(2-butoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-2-[(2-cyclopentylacetyl)oxymethyl]-4-hydroxyoxolan-3-yl] (2R)-2-amino-3-methylbutanoate is CCCCOC(C)(C)C(=O)Nc1ncnn2c([C@]3(C#N)O[C@H](COC(=O)CC4CCCC4)[C@@H](OC(=O)[C@H](N)C(C)C)[C@H]3O)ccc12.
What is the InChIKey of [(2R,3S,4R,5R)-5-[4-[(2-butoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-2-[(2-cyclopentylacetyl)oxymethyl]-4-hydroxyoxolan-3-yl] (2R)-2-amino-3-methylbutanoate?
The InChIKey is QYLLLQOZNMYZDG-MJQGLBBASA-N. The full InChI is InChI=1S/C32H46N6O8/c1-6-7-14-44-31(4,5)30(42)37-28-21-12-13-23(38(21)36-18-35-28)32(17-33)27(40)26(45-29(41)25(34)19(2)3)22(46-32)16-43-24(39)15-20-10-8-9-11-20/h12-13,18-20,22,25-27,40H,6-11,14-16,34H2,1-5H3,(H,35,36,37,42)/t22-,25-,26-,27-,32+/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[4-[(2-butoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-2-[(2-cyclopentylacetyl)oxymethyl]-4-hydroxyoxolan-3-yl] (2R)-2-amino-3-methylbutanoate?
[(2R,3S,4R,5R)-5-[4-[(2-butoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-2-[(2-cyclopentylacetyl)oxymethyl]-4-hydroxyoxolan-3-yl] (2R)-2-amino-3-methylbutanoate has a molecular weight of 642.75 g/mol, XLogP of 2.76, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[4-[(2-butoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-2-[(2-cyclopentylacetyl)oxymethyl]-4-hydroxyoxolan-3-yl] (2R)-2-amino-3-methylbutanoate is sourced from PubChem (CID 171807827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).