bis(2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid);diiodovanadium;triiodovanadium

C24H38I5N2O4V2 — CID 159490131

IUPACbis(2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid);diiodovanadium;triiodovanadium
SMILESCCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(=O)O.CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(=O)O.I[V](I)I.I[V]I
InChIInChI=1S/2C12H19NO2.5HI.2V/c2*1-2-8-3-9-5-12(7-13,6-11(14)15)10(9)4-8;;;;;;;/h2*4,9-10H,2-3,5-7,13H2,1H3,(H,14,15);5*1H;;/q;;;;;;;+2;+3/p-5/t2*9-,10-,12-;;;;;;;/m11......./s1
InChIKeyLYBUTWLQFBCMNF-HDOOEMDFSA-I
MW1154.99 g/mol
LogP7.99
Rot. Bonds8

About bis(2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid);diiodovanadium;triiodovanadium

bis(2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid);diiodovanadium;triiodovanadium (PubChem CID 159490131) has the molecular formula C24H38I5N2O4V2 and a molecular weight of 1154.99 g/mol. Its IUPAC name is bis(2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid);diiodovanadium;triiodovanadium.

Molecular Properties

Compound Namebis(2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid);diiodovanadium;triiodovanadium
PubChem CID159490131
Molecular FormulaC24H38I5N2O4V2
Molecular Weight1154.99 g/mol
Exact Mass1154.69
IUPAC Namebis(2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid);diiodovanadium;triiodovanadium
SMILESCCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(=O)O.CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(=O)O.I[V](I)I.I[V]I
InChIInChI=1S/2C12H19NO2.5HI.2V/c2*1-2-8-3-9-5-12(7-13,6-11(14)15)10(9)4-8;;;;;;;/h2*4,9-10H,2-3,5-7,13H2,1H3,(H,14,15);5*1H;;/q;;;;;;;+2;+3/p-5/t2*9-,10-,12-;;;;;;;/m11......./s1
InChIKeyLYBUTWLQFBCMNF-HDOOEMDFSA-I
XLogP7.99
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001154.99
LogP ≤ 57.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Mirogabalin
CID 59509752
2-(6-(Aminomethyl)-3-ethylbicyclo[3.2.0]hept-3-en-6-yl)acetic acid
CID 66696998
2-[(1R,5S,6S)-6-(aminomethyl)-3-[(1-fluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 129304329
2-[(1S,5R,6R)-6-(aminomethyl)-3-[(1-fluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 129304593
2-[(1R,5R,6S)-6-(aminomethyl)-2-ethyl-6-bicyclo[3.2.0]hept-2-enyl]acetic acid
CID 46852188
[(1S,5R,6R)-6-aminomethyl-3-methylbicyclo[3.2.0]hept-3-en-6-yl]acetic acid
CID 49802950
(1S,5R,6R)-6-(Aminomethyl)-3-ethylbicyclo(3.2.0)hept-3-ene-6-acetic acid
CID 49802951
[(1R,5S,6S)-6-aminomethyl-3-methylbicyclo[3.2.0]hept-3-en-6-yl]acetic acid
CID 59509753
(1R,5S,6R)-6-(Aminomethyl)-3-ethylbicyclo[3.2.0]hept-3-ene-6-acetic acid
CID 59509755
2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid
CID 66696940
2-[(1S,5S,6R)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid
CID 66696941
2-[6-(Aminomethyl)-3-methyl-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid
CID 66696965

Frequently Asked Questions

What is the IUPAC name of bis(2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid);diiodovanadium;triiodovanadium?
The IUPAC name of bis(2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid);diiodovanadium;triiodovanadium (CID 159490131) is bis(2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid);diiodovanadium;triiodovanadium.
What is the SMILES notation for bis(2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid);diiodovanadium;triiodovanadium?
The canonical SMILES for bis(2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid);diiodovanadium;triiodovanadium is CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(=O)O.CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(=O)O.I[V](I)I.I[V]I.
What is the InChIKey of bis(2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid);diiodovanadium;triiodovanadium?
The InChIKey is LYBUTWLQFBCMNF-HDOOEMDFSA-I. The full InChI is InChI=1S/2C12H19NO2.5HI.2V/c2*1-2-8-3-9-5-12(7-13,6-11(14)15)10(9)4-8;;;;;;;/h2*4,9-10H,2-3,5-7,13H2,1H3,(H,14,15);5*1H;;/q;;;;;;;+2;+3/p-5/t2*9-,10-,12-;;;;;;;/m11......./s1.
What are the key properties of bis(2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid);diiodovanadium;triiodovanadium?
bis(2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid);diiodovanadium;triiodovanadium has a molecular weight of 1154.99 g/mol, XLogP of 7.99, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid);diiodovanadium;triiodovanadium is sourced from PubChem (CID 159490131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).