[(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

C33H42N6O8 — CID 171807886

IUPAC[(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
SMILESCCCCOC(C)(C)C(=O)Nc1ncnn2c([C@]3(C#N)O[C@H](COC(=O)Cc4ccccc4)[C@@H](OC(=O)[C@H](N)C(C)C)[C@H]3O)ccc12
InChIInChI=1S/C33H42N6O8/c1-6-7-15-45-32(4,5)31(43)38-29-22-13-14-24(39(22)37-19-36-29)33(18-34)28(41)27(46-30(42)26(35)20(2)3)23(47-33)17-44-25(40)16-21-11-9-8-10-12-21/h8-14,19-20,23,26-28,41H,6-7,15-17,35H2,1-5H3,(H,36,37,38,43)/t23-,26-,27-,28-,33+/m1/s1
InChIKeyWQFKDRMPTAJMLD-UZVMFTGTSA-N
MW650.73 g/mol
LogP2.42
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-4-hydroxy-2-[(2-phenylacetyl)oxymethyl]oxolan-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-4-hydroxy-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2R)-2-amino-3-methylbutanoate (PubChem CID 171807886) has the molecular formula C33H42N6O8 and a molecular weight of 650.73 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-4-hydroxy-2-[(2-phenylacetyl)oxymethyl]oxolan-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-4-hydroxy-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2R)-2-amino-3-methylbutanoate
PubChem CID171807886
Molecular FormulaC33H42N6O8
Molecular Weight650.73 g/mol
Exact Mass650.31
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-4-hydroxy-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2R)-2-amino-3-methylbutanoate
SMILESCCCCOC(C)(C)C(=O)Nc1ncnn2c([C@]3(C#N)O[C@H](COC(=O)Cc4ccccc4)[C@@H](OC(=O)[C@H](N)C(C)C)[C@H]3O)ccc12
InChIInChI=1S/C33H42N6O8/c1-6-7-15-45-32(4,5)31(43)38-29-22-13-14-24(39(22)37-19-36-29)33(18-34)28(41)27(46-30(42)26(35)20(2)3)23(47-33)17-44-25(40)16-21-11-9-8-10-12-21/h8-14,19-20,23,26-28,41H,6-7,15-17,35H2,1-5H3,(H,36,37,38,43)/t23-,26-,27-,28-,33+/m1/s1
InChIKeyWQFKDRMPTAJMLD-UZVMFTGTSA-N
XLogP2.42
TPSA200.39 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.73
LogP ≤ 52.42
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-4-hydroxy-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2R)-2-amino-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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,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
[(2R,3S,4R,5R)-5-cyano-5-[4-[[(2S)-2,3-dimethylbutanoyl]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 171807974
[(2R,3S,4R,5R)-5-cyano-4-hydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 170258316
[(2R,3S,4R,5R)-5-cyano-4-hydroxy-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-2,3-dimethylbutanoate
CID 170054858
[(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-3,4-dihydroxy-5-[4-(pentanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-phenylacetate
CID 166530751
[(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylacetate
CID 167334662
[(2R,4R,5R)-5-cyano-4-hydroxy-5-[4-[(2-methoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-phenylacetate
CID 174107670
[(2R,3S,4R,5S)-5-[4-(2,2-dimethylpropanoyloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-5-methyl-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 170057331
[(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-ethyl-4-hydroxy-5-[4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] 2-phenylacetate
CID 170054829

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-4-hydroxy-2-[(2-phenylacetyl)oxymethyl]oxolan-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-4-hydroxy-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2R)-2-amino-3-methylbutanoate (CID 171807886) is [(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.
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-4-hydroxy-2-[(2-phenylacetyl)oxymethyl]oxolan-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-4-hydroxy-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2R)-2-amino-3-methylbutanoate is CCCCOC(C)(C)C(=O)Nc1ncnn2c([C@]3(C#N)O[C@H](COC(=O)Cc4ccccc4)[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-4-hydroxy-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2R)-2-amino-3-methylbutanoate?
The InChIKey is WQFKDRMPTAJMLD-UZVMFTGTSA-N. The full InChI is InChI=1S/C33H42N6O8/c1-6-7-15-45-32(4,5)31(43)38-29-22-13-14-24(39(22)37-19-36-29)33(18-34)28(41)27(46-30(42)26(35)20(2)3)23(47-33)17-44-25(40)16-21-11-9-8-10-12-21/h8-14,19-20,23,26-28,41H,6-7,15-17,35H2,1-5H3,(H,36,37,38,43)/t23-,26-,27-,28-,33+/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-4-hydroxy-2-[(2-phenylacetyl)oxymethyl]oxolan-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-4-hydroxy-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2R)-2-amino-3-methylbutanoate has a molecular weight of 650.73 g/mol, XLogP of 2.42, 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-4-hydroxy-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2R)-2-amino-3-methylbutanoate is sourced from PubChem (CID 171807886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).