[[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

C18H27N6O5+ — CID 169234373

IUPAC[[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
SMILESCC(C)(C)[C@@H](N)C(=O)OC[C@H]1O[C@@](C#N)(c2ccc(/C(N)=N/C=[NH2+])[nH]2)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H26N6O5/c1-17(2,3)13(21)16(27)28-6-10-12(25)14(26)18(7-19,29-10)11-5-4-9(24-11)15(22)23-8-20/h4-5,8,10,12-14,24-26H,6,21H2,1-3H3,(H3,20,22,23)/p+1/t10-,12-,13+,14-,18+/m1/s1
InChIKeyGKWPXSKYLYUENN-AXOAAPQKSA-O
MW407.45 g/mol
LogP-2.74
Rot. Bonds6

About [[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

[[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 (PubChem CID 169234373) has the molecular formula C18H27N6O5+ and a molecular weight of 407.45 g/mol. Its IUPAC name is [[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.

Molecular Properties

Compound Name[[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
PubChem CID169234373
Molecular FormulaC18H27N6O5+
Molecular Weight407.45 g/mol
Exact Mass407.20
IUPAC Name[[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
SMILESCC(C)(C)[C@@H](N)C(=O)OC[C@H]1O[C@@](C#N)(c2ccc(/C(N)=N/C=[NH2+])[nH]2)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H26N6O5/c1-17(2,3)13(21)16(27)28-6-10-12(25)14(26)18(7-19,29-10)11-5-4-9(24-11)15(22)23-8-20/h4-5,8,10,12-14,24-26H,6,21H2,1-3H3,(H3,20,22,23)/p+1/t10-,12-,13+,14-,18+/m1/s1
InChIKeyGKWPXSKYLYUENN-AXOAAPQKSA-O
XLogP-2.74
TPSA205.56 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.45
LogP ≤ 5-2.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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

[(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-[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
[(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
[(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
[(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
[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
[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,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,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]oxolan-2-yl]methyl [(2R)-2-[(6-methoxy-2-pyridinyl)oxy]-3-octadecoxypropyl] hydrogen phosphate
CID 163682573
[(2R,3S,4R,5R)-5-[5-(N-butanoyl-N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-(1-aminocyclohexyl)acetate
CID 174029820
[(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

Frequently Asked Questions

What is the IUPAC name of [[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?
The IUPAC name of [[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) is [[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.
What is the SMILES notation for [[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?
The canonical SMILES for [[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 is CC(C)(C)[C@@H](N)C(=O)OC[C@H]1O[C@@](C#N)(c2ccc(/C(N)=N/C=[NH2+])[nH]2)[C@H](O)[C@@H]1O.
What is the InChIKey of [[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?
The InChIKey is GKWPXSKYLYUENN-AXOAAPQKSA-O. The full InChI is InChI=1S/C18H26N6O5/c1-17(2,3)13(21)16(27)28-6-10-12(25)14(26)18(7-19,29-10)11-5-4-9(24-11)15(22)23-8-20/h4-5,8,10,12-14,24-26H,6,21H2,1-3H3,(H3,20,22,23)/p+1/t10-,12-,13+,14-,18+/m1/s1.
What are the key properties of [[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?
[[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 has a molecular weight of 407.45 g/mol, XLogP of -2.74, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[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 is sourced from PubChem (CID 169234373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).