[(Z)-C-[5-[(2R,3R,4S,5R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-cyano-3-hydroxy-5-[(2-phenylacetyl)oxymethyl]oxolan-2-yl]-1H-pyrrol-2-yl]-N-(propan-2-ylcarbamoyl)carbonimidoyl]-(aminomethylidene)azanium

C29H38N7O7+ — CID 171807979

IUPAC[(Z)-C-[5-[(2R,3R,4S,5R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-cyano-3-hydroxy-5-[(2-phenylacetyl)oxymethyl]oxolan-2-yl]-1H-pyrrol-2-yl]-N-(propan-2-ylcarbamoyl)carbonimidoyl]-(aminomethylidene)azanium
SMILESCC(C)NC(=O)/N=C(\[NH+]=C\N)c1ccc([C@]2(C#N)O[C@H](COC(=O)Cc3ccccc3)[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H]2O)[nH]1
InChIInChI=1S/C29H37N7O7/c1-16(2)23(32)27(39)42-24-20(13-41-22(37)12-18-8-6-5-7-9-18)43-29(14-30,25(24)38)21-11-10-19(35-21)26(33-15-31)36-28(40)34-17(3)4/h5-11,15-17,20,23-25,35,38H,12-13,32H2,1-4H3,(H3,31,33,34,36,40)/p+1/t20-,23+,24-,25-,29+/m1/s1
InChIKeyXSAOUZGJUQGYDN-GPNLTBIZSA-O
MW596.67 g/mol
LogP-0.89
Rot. Bonds10

About [(Z)-C-[5-[(2R,3R,4S,5R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-cyano-3-hydroxy-5-[(2-phenylacetyl)oxymethyl]oxolan-2-yl]-1H-pyrrol-2-yl]-N-(propan-2-ylcarbamoyl)carbonimidoyl]-(aminomethylidene)azanium

[(Z)-C-[5-[(2R,3R,4S,5R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-cyano-3-hydroxy-5-[(2-phenylacetyl)oxymethyl]oxolan-2-yl]-1H-pyrrol-2-yl]-N-(propan-2-ylcarbamoyl)carbonimidoyl]-(aminomethylidene)azanium (PubChem CID 171807979) has the molecular formula C29H38N7O7+ and a molecular weight of 596.67 g/mol. Its IUPAC name is [(Z)-C-[5-[(2R,3R,4S,5R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-cyano-3-hydroxy-5-[(2-phenylacetyl)oxymethyl]oxolan-2-yl]-1H-pyrrol-2-yl]-N-(propan-2-ylcarbamoyl)carbonimidoyl]-(aminomethylidene)azanium.

Molecular Properties

Compound Name[(Z)-C-[5-[(2R,3R,4S,5R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-cyano-3-hydroxy-5-[(2-phenylacetyl)oxymethyl]oxolan-2-yl]-1H-pyrrol-2-yl]-N-(propan-2-ylcarbamoyl)carbonimidoyl]-(aminomethylidene)azanium
PubChem CID171807979
Molecular FormulaC29H38N7O7+
Molecular Weight596.67 g/mol
Exact Mass596.28
IUPAC Name[(Z)-C-[5-[(2R,3R,4S,5R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-cyano-3-hydroxy-5-[(2-phenylacetyl)oxymethyl]oxolan-2-yl]-1H-pyrrol-2-yl]-N-(propan-2-ylcarbamoyl)carbonimidoyl]-(aminomethylidene)azanium
SMILESCC(C)NC(=O)/N=C(\[NH+]=C\N)c1ccc([C@]2(C#N)O[C@H](COC(=O)Cc3ccccc3)[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H]2O)[nH]1
InChIInChI=1S/C29H37N7O7/c1-16(2)23(32)27(39)42-24-20(13-41-22(37)12-18-8-6-5-7-9-18)43-29(14-30,25(24)38)21-11-10-19(35-21)26(33-15-31)36-28(40)34-17(3)4/h5-11,15-17,20,23-25,35,38H,12-13,32H2,1-4H3,(H3,31,33,34,36,40)/p+1/t20-,23+,24-,25-,29+/m1/s1
InChIKeyXSAOUZGJUQGYDN-GPNLTBIZSA-O
XLogP-0.89
TPSA229.11 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.67
LogP ≤ 5-0.89
H-Bond Donors ≤ 56
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

[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-[5-[N-(2-butoxy-2-methylpropanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-4-hydroxy-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2R)-2-amino-3-methylbutanoate
CID 174342876
[(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-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
[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
aminomethylidene-[C-[5-[(2R,3R,4S,5R)-2-cyano-4-(2-ethylbutanoyloxy)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrrol-2-yl]-N-pentanoylcarbonimidoyl]azanium
CID 171807887
[(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,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-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-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-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
[(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

Frequently Asked Questions

What is the IUPAC name of [(Z)-C-[5-[(2R,3R,4S,5R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-cyano-3-hydroxy-5-[(2-phenylacetyl)oxymethyl]oxolan-2-yl]-1H-pyrrol-2-yl]-N-(propan-2-ylcarbamoyl)carbonimidoyl]-(aminomethylidene)azanium?
The IUPAC name of [(Z)-C-[5-[(2R,3R,4S,5R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-cyano-3-hydroxy-5-[(2-phenylacetyl)oxymethyl]oxolan-2-yl]-1H-pyrrol-2-yl]-N-(propan-2-ylcarbamoyl)carbonimidoyl]-(aminomethylidene)azanium (CID 171807979) is [(Z)-C-[5-[(2R,3R,4S,5R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-cyano-3-hydroxy-5-[(2-phenylacetyl)oxymethyl]oxolan-2-yl]-1H-pyrrol-2-yl]-N-(propan-2-ylcarbamoyl)carbonimidoyl]-(aminomethylidene)azanium.
What is the SMILES notation for [(Z)-C-[5-[(2R,3R,4S,5R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-cyano-3-hydroxy-5-[(2-phenylacetyl)oxymethyl]oxolan-2-yl]-1H-pyrrol-2-yl]-N-(propan-2-ylcarbamoyl)carbonimidoyl]-(aminomethylidene)azanium?
The canonical SMILES for [(Z)-C-[5-[(2R,3R,4S,5R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-cyano-3-hydroxy-5-[(2-phenylacetyl)oxymethyl]oxolan-2-yl]-1H-pyrrol-2-yl]-N-(propan-2-ylcarbamoyl)carbonimidoyl]-(aminomethylidene)azanium is CC(C)NC(=O)/N=C(\[NH+]=C\N)c1ccc([C@]2(C#N)O[C@H](COC(=O)Cc3ccccc3)[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H]2O)[nH]1.
What is the InChIKey of [(Z)-C-[5-[(2R,3R,4S,5R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-cyano-3-hydroxy-5-[(2-phenylacetyl)oxymethyl]oxolan-2-yl]-1H-pyrrol-2-yl]-N-(propan-2-ylcarbamoyl)carbonimidoyl]-(aminomethylidene)azanium?
The InChIKey is XSAOUZGJUQGYDN-GPNLTBIZSA-O. The full InChI is InChI=1S/C29H37N7O7/c1-16(2)23(32)27(39)42-24-20(13-41-22(37)12-18-8-6-5-7-9-18)43-29(14-30,25(24)38)21-11-10-19(35-21)26(33-15-31)36-28(40)34-17(3)4/h5-11,15-17,20,23-25,35,38H,12-13,32H2,1-4H3,(H3,31,33,34,36,40)/p+1/t20-,23+,24-,25-,29+/m1/s1.
What are the key properties of [(Z)-C-[5-[(2R,3R,4S,5R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-cyano-3-hydroxy-5-[(2-phenylacetyl)oxymethyl]oxolan-2-yl]-1H-pyrrol-2-yl]-N-(propan-2-ylcarbamoyl)carbonimidoyl]-(aminomethylidene)azanium?
[(Z)-C-[5-[(2R,3R,4S,5R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-cyano-3-hydroxy-5-[(2-phenylacetyl)oxymethyl]oxolan-2-yl]-1H-pyrrol-2-yl]-N-(propan-2-ylcarbamoyl)carbonimidoyl]-(aminomethylidene)azanium has a molecular weight of 596.67 g/mol, XLogP of -0.89, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-C-[5-[(2R,3R,4S,5R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-cyano-3-hydroxy-5-[(2-phenylacetyl)oxymethyl]oxolan-2-yl]-1H-pyrrol-2-yl]-N-(propan-2-ylcarbamoyl)carbonimidoyl]-(aminomethylidene)azanium is sourced from PubChem (CID 171807979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).