[(3aR,4R,6aR)-4-cyano-4-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C26H38N6O7 — CID 166530794

IUPAC[(3aR,4R,6aR)-4-cyano-4-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILES[H]/N=C/N=C(\N)c1ccc([C@]2(C#N)OC(COC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)[C@H]3OC(C)(C)O[C@H]32)[nH]1
InChIInChI=1S/C26H38N6O7/c1-23(2,3)18(32-22(34)39-24(4,5)6)21(33)35-11-15-17-19(38-25(7,8)37-17)26(12-27,36-15)16-10-9-14(31-16)20(29)30-13-28/h9-10,13,15,17-19,31H,11H2,1-8H3,(H,32,34)(H3,28,29,30)/t15?,17-,18-,19-,26+/m1/s1
InChIKeyWRDDDAKPFJUEJE-BSTYXCMKSA-N
MW546.63 g/mol
LogP2.45
Rot. Bonds7

About [(3aR,4R,6aR)-4-cyano-4-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[(3aR,4R,6aR)-4-cyano-4-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 166530794) has the molecular formula C26H38N6O7 and a molecular weight of 546.63 g/mol. Its IUPAC name is [(3aR,4R,6aR)-4-cyano-4-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name[(3aR,4R,6aR)-4-cyano-4-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID166530794
Molecular FormulaC26H38N6O7
Molecular Weight546.63 g/mol
Exact Mass546.28
IUPAC Name[(3aR,4R,6aR)-4-cyano-4-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILES[H]/N=C/N=C(\N)c1ccc([C@]2(C#N)OC(COC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)[C@H]3OC(C)(C)O[C@H]32)[nH]1
InChIInChI=1S/C26H38N6O7/c1-23(2,3)18(32-22(34)39-24(4,5)6)21(33)35-11-15-17-19(38-25(7,8)37-17)26(12-27,36-15)16-10-9-14(31-16)20(29)30-13-28/h9-10,13,15,17-19,31H,11H2,1-8H3,(H,32,34)(H3,28,29,30)/t15?,17-,18-,19-,26+/m1/s1
InChIKeyWRDDDAKPFJUEJE-BSTYXCMKSA-N
XLogP2.45
TPSA194.13 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.63
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[(3aR,4R,6R,6aR)-4-cyano-4-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2,2-dimethylpropanoate
CID 167062608
[(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 171807874
[(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
[(3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 164823810
[(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-5-[5-[N-[(2S)-2,3-dimethylbutanoyl]-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-4-hydroxyoxolan-3-yl] (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 174139627
[(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-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[5-[N'-methanimidoyl-N-(2-methoxy-2-methylpropanoyl)carbamimidoyl]-1H-pyrrol-2-yl]oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 174341392
[[amino-[5-[(2R,3R,4S,5R)-5-[[(2R)-2-amino-3,3-dimethylbutanoyl]oxymethyl]-2-cyano-3,4-dihydroxyoxolan-2-yl]-1H-pyrrol-2-yl]methylidene]amino]methylideneazanium
CID 169234373
[(2R,3S,4R,5R)-5-[5-[N-(acetyloxymethoxycarbonyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-4-hydroxy-3-propanoyloxyoxolan-2-yl]methyl (2S)-2-amino-3,3-dimethylbutanoate
CID 174139705
[(2R,3S,4R,5S)-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-5-methyloxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate
CID 170282048
[(3aR,4R,6R,6aR)-4-cyano-4-[4-[(2-cyclohexylacetyl)amino]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170063944

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6aR)-4-cyano-4-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of [(3aR,4R,6aR)-4-cyano-4-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 166530794) is [(3aR,4R,6aR)-4-cyano-4-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for [(3aR,4R,6aR)-4-cyano-4-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for [(3aR,4R,6aR)-4-cyano-4-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is [H]/N=C/N=C(\N)c1ccc([C@]2(C#N)OC(COC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)[C@H]3OC(C)(C)O[C@H]32)[nH]1.
What is the InChIKey of [(3aR,4R,6aR)-4-cyano-4-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is WRDDDAKPFJUEJE-BSTYXCMKSA-N. The full InChI is InChI=1S/C26H38N6O7/c1-23(2,3)18(32-22(34)39-24(4,5)6)21(33)35-11-15-17-19(38-25(7,8)37-17)26(12-27,36-15)16-10-9-14(31-16)20(29)30-13-28/h9-10,13,15,17-19,31H,11H2,1-8H3,(H,32,34)(H3,28,29,30)/t15?,17-,18-,19-,26+/m1/s1.
What are the key properties of [(3aR,4R,6aR)-4-cyano-4-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
[(3aR,4R,6aR)-4-cyano-4-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 546.63 g/mol, XLogP of 2.45, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6aR)-4-cyano-4-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 166530794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).