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

C23H34N5O6+ — CID 171807887

IUPACaminomethylidene-[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
SMILESCCCCC(=O)/N=C(\[NH+]=C\N)c1ccc([C@]2(C#N)O[C@H](CO)[C@@H](OC(=O)C(CC)CC)[C@H]2O)[nH]1
InChIInChI=1S/C23H33N5O6/c1-4-7-8-18(30)28-21(26-13-25)15-9-10-17(27-15)23(12-24)20(31)19(16(11-29)34-23)33-22(32)14(5-2)6-3/h9-10,13-14,16,19-20,27,29,31H,4-8,11H2,1-3H3,(H2,25,26,28,30)/p+1/t16-,19-,20-,23+/m1/s1
InChIKeyXAGICULMXNNNJM-NNHNJENNSA-O
MW476.55 g/mol
LogP-0.64
Rot. Bonds10

About 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

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 (PubChem CID 171807887) has the molecular formula C23H34N5O6+ and a molecular weight of 476.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameaminomethylidene-[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
PubChem CID171807887
Molecular FormulaC23H34N5O6+
Molecular Weight476.55 g/mol
Exact Mass476.25
IUPAC Nameaminomethylidene-[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
SMILESCCCCC(=O)/N=C(\[NH+]=C\N)c1ccc([C@]2(C#N)O[C@H](CO)[C@@H](OC(=O)C(CC)CC)[C@H]2O)[nH]1
InChIInChI=1S/C23H33N5O6/c1-4-7-8-18(30)28-21(26-13-25)15-9-10-17(27-15)23(12-24)20(31)19(16(11-29)34-23)33-22(32)14(5-2)6-3/h9-10,13-14,16,19-20,27,29,31H,4-8,11H2,1-3H3,(H2,25,26,28,30)/p+1/t16-,19-,20-,23+/m1/s1
InChIKeyXAGICULMXNNNJM-NNHNJENNSA-O
XLogP-0.64
TPSA184.99 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 5-0.64
H-Bond Donors ≤ 55
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC(=O)/N=C(\[NH+]=C\N)c1ccc([C@]2(C#N)O[C@H](CO)[C@@H](OC(=O)C(CC)CC)[C@H]2O)[nH]1.
What is the InChIKey of 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?
The InChIKey is XAGICULMXNNNJM-NNHNJENNSA-O. The full InChI is InChI=1S/C23H33N5O6/c1-4-7-8-18(30)28-21(26-13-25)15-9-10-17(27-15)23(12-24)20(31)19(16(11-29)34-23)33-22(32)14(5-2)6-3/h9-10,13-14,16,19-20,27,29,31H,4-8,11H2,1-3H3,(H2,25,26,28,30)/p+1/t16-,19-,20-,23+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 476.55 g/mol, XLogP of -0.64, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171807887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).