[(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

C32H41N5O10 — CID 170057331

IUPAC[(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
SMILESCC(C)[C@H](N)C(=O)O[C@H]1[C@@H](O)[C@](C)(c2ccc3c(NC(=O)OCOC(=O)C(C)(C)C)ncnn23)O[C@@H]1COC(=O)Cc1ccccc1
InChIInChI=1S/C32H41N5O10/c1-18(2)24(33)28(40)46-25-21(15-43-23(38)14-19-10-8-7-9-11-19)47-32(6,26(25)39)22-13-12-20-27(34-16-35-37(20)22)36-30(42)45-17-44-29(41)31(3,4)5/h7-13,16,18,21,24-26,39H,14-15,17,33H2,1-6H3,(H,34,35,36,42)/t21-,24+,25-,26-,32+/m1/s1
InChIKeyKIWWEQGJSOLITF-JKNHAWGSSA-N
MW655.71 g/mol
LogP2.48
Rot. Bonds11

About [(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

[(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 (PubChem CID 170057331) has the molecular formula C32H41N5O10 and a molecular weight of 655.71 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID170057331
Molecular FormulaC32H41N5O10
Molecular Weight655.71 g/mol
Exact Mass655.29
IUPAC Name[(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
SMILESCC(C)[C@H](N)C(=O)O[C@H]1[C@@H](O)[C@](C)(c2ccc3c(NC(=O)OCOC(=O)C(C)(C)C)ncnn23)O[C@@H]1COC(=O)Cc1ccccc1
InChIInChI=1S/C32H41N5O10/c1-18(2)24(33)28(40)46-25-21(15-43-23(38)14-19-10-8-7-9-11-19)47-32(6,26(25)39)22-13-12-20-27(34-16-35-37(20)22)36-30(42)45-17-44-29(41)31(3,4)5/h7-13,16,18,21,24-26,39H,14-15,17,33H2,1-6H3,(H,34,35,36,42)/t21-,24+,25-,26-,32+/m1/s1
InChIKeyKIWWEQGJSOLITF-JKNHAWGSSA-N
XLogP2.48
TPSA202.90 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.71
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(2R,3S,4R,5S)-5-[4-(acetyloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-5-methyl-3-propanoyloxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 170057348
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(2,2-dimethylpropanoyloxymethoxymethyl)-4-hydroxy-5-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 170056029
[(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-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-4-hydroxy-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2R)-2-amino-3-methylbutanoate
CID 171807886
[(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-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-methyl-2-(2-methylpropanoyloxymethyl)oxolan-3-yl]oxymethyl 2,2-dimethylpropanoate
CID 170055990
[(2R,3S,4R,5R)-5-[4-(acetyloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-5-(methyliminomethyl)-2-(2-methylpropanoyloxymethyl)oxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate
CID 167259077
[(2R,3S,4R,5R)-5-cyano-4-hydroxy-3-propanoyloxy-5-[4-(prop-1-en-2-yloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 170055046
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-methyl-3-propanoyloxyoxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate
CID 170056044
[(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]oxymethyl 2,2-dimethylpropanoate
CID 170258321

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)[C@H](N)C(=O)O[C@H]1[C@@H](O)[C@](C)(c2ccc3c(NC(=O)OCOC(=O)C(C)(C)C)ncnn23)O[C@@H]1COC(=O)Cc1ccccc1.
What is the InChIKey of [(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?
The InChIKey is KIWWEQGJSOLITF-JKNHAWGSSA-N. The full InChI is InChI=1S/C32H41N5O10/c1-18(2)24(33)28(40)46-25-21(15-43-23(38)14-19-10-8-7-9-11-19)47-32(6,26(25)39)22-13-12-20-27(34-16-35-37(20)22)36-30(42)45-17-44-29(41)31(3,4)5/h7-13,16,18,21,24-26,39H,14-15,17,33H2,1-6H3,(H,34,35,36,42)/t21-,24+,25-,26-,32+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 655.71 g/mol, XLogP of 2.48, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 170057331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).