[(2R,3S,5R)-5-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C30H38N6O7 — CID 167258422

IUPAC[(2R,3S,5R)-5-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@H]1C[C@](C#N)(C2CC=C3C(N)=NC=NN32)O[C@@H]1COC(=O)Cc1ccccc1
InChIInChI=1S/C30H38N6O7/c1-18(2)25(35-28(39)43-29(3,4)5)27(38)41-21-14-30(16-31,23-12-11-20-26(32)33-17-34-36(20)23)42-22(21)15-40-24(37)13-19-9-7-6-8-10-19/h6-11,17-18,21-23,25H,12-15H2,1-5H3,(H,35,39)(H2,32,33,34)/t21-,22+,23?,25-,30-/m0/s1
InChIKeyZNGPCFDPCQRJII-WZWGAXQTSA-N
MW594.67 g/mol
LogP2.56
Rot. Bonds9

About [(2R,3S,5R)-5-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[(2R,3S,5R)-5-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 167258422) has the molecular formula C30H38N6O7 and a molecular weight of 594.67 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID167258422
Molecular FormulaC30H38N6O7
Molecular Weight594.67 g/mol
Exact Mass594.28
IUPAC Name[(2R,3S,5R)-5-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@H]1C[C@](C#N)(C2CC=C3C(N)=NC=NN32)O[C@@H]1COC(=O)Cc1ccccc1
InChIInChI=1S/C30H38N6O7/c1-18(2)25(35-28(39)43-29(3,4)5)27(38)41-21-14-30(16-31,23-12-11-20-26(32)33-17-34-36(20)23)42-22(21)15-40-24(37)13-19-9-7-6-8-10-19/h6-11,17-18,21-23,25H,12-15H2,1-5H3,(H,35,39)(H2,32,33,34)/t21-,22+,23?,25-,30-/m0/s1
InChIKeyZNGPCFDPCQRJII-WZWGAXQTSA-N
XLogP2.56
TPSA177.93 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.67
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3S,5R)-5-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

[(2R,3S,4R,5R)-5-cyano-4-hydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 166531391
[(2R,3R,4R,5R)-5-cyano-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 167258421
[(2R,3S,4R,5R)-5-cyano-4-hydroxy-5-[5-[N'-methanimidoyl-N-(propan-2-ylcarbamoyl)carbamimidoyl]-1H-pyrrol-2-yl]-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 174341961
[(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
[(2R,3S,4R,5R)-5-cyano-4-hydroxy-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-propanoyloxyoxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 166530845
benzyl 4-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate
CID 21327044
[(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14379043
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
benzyl 2-cyclopropyl-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate
CID 11795522
methyl 3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoate
CID 577450
(3-methyl-1-oxo-1-phenylmethoxybutan-2-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14379046
tert-butyl N-[(2R)-3-methyl-1-[[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 10937708

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of [(2R,3S,5R)-5-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 167258422) is [(2R,3S,5R)-5-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for [(2R,3S,5R)-5-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for [(2R,3S,5R)-5-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@H]1C[C@](C#N)(C2CC=C3C(N)=NC=NN32)O[C@@H]1COC(=O)Cc1ccccc1.
What is the InChIKey of [(2R,3S,5R)-5-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is ZNGPCFDPCQRJII-WZWGAXQTSA-N. The full InChI is InChI=1S/C30H38N6O7/c1-18(2)25(35-28(39)43-29(3,4)5)27(38)41-21-14-30(16-31,23-12-11-20-26(32)33-17-34-36(20)23)42-22(21)15-40-24(37)13-19-9-7-6-8-10-19/h6-11,17-18,21-23,25H,12-15H2,1-5H3,(H,35,39)(H2,32,33,34)/t21-,22+,23?,25-,30-/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
[(2R,3S,5R)-5-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 594.67 g/mol, XLogP of 2.56, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 167258422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).