[(2R,3S,4R,5R)-5-[5-[N-(aminomethylidene)-N'-(2-methoxy-2-methylpropanoyl)carbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate

C31H46N6O8 — CID 169234448

IUPAC[(2R,3S,4R,5R)-5-[5-[N-(aminomethylidene)-N'-(2-methoxy-2-methylpropanoyl)carbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate
SMILESCOC(C)(C)C(=O)/N=C(/N=C/N)c1ccc([C@]2(C#N)O[C@H](COC(=O)CC3CCCCC3)[C@@H](OC(=O)[C@@H](N)C(C)(C)C)[C@H]2O)[nH]1
InChIInChI=1S/C31H46N6O8/c1-29(2,3)24(34)27(40)44-23-20(15-43-22(38)14-18-10-8-7-9-11-18)45-31(16-32,25(23)39)21-13-12-19(36-21)26(35-17-33)37-28(41)30(4,5)42-6/h12-13,17-18,20,23-25,36,39H,7-11,14-15,34H2,1-6H3,(H2,33,35,37,41)/t20-,23-,24-,25-,31+/m1/s1
InChIKeySVKIIKADKLFBQI-QVJAORFPSA-N
MW630.74 g/mol
LogP1.98
Rot. Bonds10

About [(2R,3S,4R,5R)-5-[5-[N-(aminomethylidene)-N'-(2-methoxy-2-methylpropanoyl)carbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate

[(2R,3S,4R,5R)-5-[5-[N-(aminomethylidene)-N'-(2-methoxy-2-methylpropanoyl)carbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate (PubChem CID 169234448) has the molecular formula C31H46N6O8 and a molecular weight of 630.74 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[5-[N-(aminomethylidene)-N'-(2-methoxy-2-methylpropanoyl)carbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[5-[N-(aminomethylidene)-N'-(2-methoxy-2-methylpropanoyl)carbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate
PubChem CID169234448
Molecular FormulaC31H46N6O8
Molecular Weight630.74 g/mol
Exact Mass630.34
IUPAC Name[(2R,3S,4R,5R)-5-[5-[N-(aminomethylidene)-N'-(2-methoxy-2-methylpropanoyl)carbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate
SMILESCOC(C)(C)C(=O)/N=C(/N=C/N)c1ccc([C@]2(C#N)O[C@H](COC(=O)CC3CCCCC3)[C@@H](OC(=O)[C@@H](N)C(C)(C)C)[C@H]2O)[nH]1
InChIInChI=1S/C31H46N6O8/c1-29(2,3)24(34)27(40)44-23-20(15-43-22(38)14-18-10-8-7-9-11-18)45-31(16-32,25(23)39)21-13-12-19(36-21)26(35-17-33)37-28(41)30(4,5)42-6/h12-13,17-18,20,23-25,36,39H,7-11,14-15,34H2,1-6H3,(H2,33,35,37,41)/t20-,23-,24-,25-,31+/m1/s1
InChIKeySVKIIKADKLFBQI-QVJAORFPSA-N
XLogP1.98
TPSA224.70 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.74
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

[(2R,3S,4R,5R)-5-[5-[N-(aminomethylidene)-N'-(2-ethoxy-2-methylpropanoyl)carbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-2-[(2-cyclopentylacetyl)oxymethyl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 171807931
[C-[5-[(2R,3R,4S,5R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]oxy-2-cyano-5-[(2-cyclobutylacetyl)oxymethyl]-3-hydroxyoxolan-2-yl]-1H-pyrrol-2-yl]-N-pentanoylcarbonimidoyl]-(aminomethylidene)azanium
CID 169234454
[(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
[(2R,3S,4R,5R)-5-cyano-2-[(2-cycloheptylacetyl)oxymethyl]-5-[5-[N-(2-ethoxy-2-methylpropanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 174341231
[C-[5-[(2R,3R,4S,5R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]oxy-2-cyano-3-hydroxy-5-[(2-phenylacetyl)oxymethyl]oxolan-2-yl]-1H-pyrrol-2-yl]-N-(2-ethoxy-2-methylpropanoyl)carbonimidoyl]-(aminomethylidene)azanium
CID 169234364
[(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,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
[(2R,3S,4R,5R)-5-cyano-2-[(2-cycloheptylacetyl)oxymethyl]-5-[5-[N-(2-ethylbutanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 174342369
[(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-[5-[(Z)-N'-(acetyloxymethoxycarbonyl)-N-(aminomethylidene)carbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-(1-aminocyclohexyl)acetate
CID 166530820
[(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-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(2-cyclohexylacetyl)oxy-4-hydroxyoxolan-2-yl]methyl (2R)-2-amino-3,3-dimethylbutanoate
CID 167259073

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[5-[N-(aminomethylidene)-N'-(2-methoxy-2-methylpropanoyl)carbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate?
The IUPAC name of [(2R,3S,4R,5R)-5-[5-[N-(aminomethylidene)-N'-(2-methoxy-2-methylpropanoyl)carbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate (CID 169234448) is [(2R,3S,4R,5R)-5-[5-[N-(aminomethylidene)-N'-(2-methoxy-2-methylpropanoyl)carbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[5-[N-(aminomethylidene)-N'-(2-methoxy-2-methylpropanoyl)carbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate?
The canonical SMILES for [(2R,3S,4R,5R)-5-[5-[N-(aminomethylidene)-N'-(2-methoxy-2-methylpropanoyl)carbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate is COC(C)(C)C(=O)/N=C(/N=C/N)c1ccc([C@]2(C#N)O[C@H](COC(=O)CC3CCCCC3)[C@@H](OC(=O)[C@@H](N)C(C)(C)C)[C@H]2O)[nH]1.
What is the InChIKey of [(2R,3S,4R,5R)-5-[5-[N-(aminomethylidene)-N'-(2-methoxy-2-methylpropanoyl)carbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate?
The InChIKey is SVKIIKADKLFBQI-QVJAORFPSA-N. The full InChI is InChI=1S/C31H46N6O8/c1-29(2,3)24(34)27(40)44-23-20(15-43-22(38)14-18-10-8-7-9-11-18)45-31(16-32,25(23)39)21-13-12-19(36-21)26(35-17-33)37-28(41)30(4,5)42-6/h12-13,17-18,20,23-25,36,39H,7-11,14-15,34H2,1-6H3,(H2,33,35,37,41)/t20-,23-,24-,25-,31+/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[5-[N-(aminomethylidene)-N'-(2-methoxy-2-methylpropanoyl)carbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate?
[(2R,3S,4R,5R)-5-[5-[N-(aminomethylidene)-N'-(2-methoxy-2-methylpropanoyl)carbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate has a molecular weight of 630.74 g/mol, XLogP of 1.98, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[5-[N-(aminomethylidene)-N'-(2-methoxy-2-methylpropanoyl)carbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate is sourced from PubChem (CID 169234448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).