(Z)-7-[(2R)-3-[4-(2-amino-2-carboxyethyl)-2H-imidazol-1-ium-1-yl]-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid

C26H40N3O5+ — CID 59881730

IUPAC(Z)-7-[(2R)-3-[4-(2-amino-2-carboxyethyl)-2H-imidazol-1-ium-1-yl]-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCCCC/C=C/[C@@H]1C(C/C=C\CCCC(=O)O)C(=O)CC1[N+]1=CC(CC(N)C(=O)O)=NC1
InChIInChI=1S/C26H39N3O5/c1-2-3-4-5-6-9-12-20-21(13-10-7-8-11-14-25(31)32)24(30)16-23(20)29-17-19(28-18-29)15-22(27)26(33)34/h7,9-10,12,17,20-23H,2-6,8,11,13-16,18,27H2,1H3,(H-,31,32,33,34)/p+1/b10-7-,12-9+/t20-,21?,22?,23?/m1/s1
InChIKeyDNOXXQLHBBKMFR-BCLWHVAISA-O
MW474.62 g/mol
LogP3.59
Rot. Bonds16

About (Z)-7-[(2R)-3-[4-(2-amino-2-carboxyethyl)-2H-imidazol-1-ium-1-yl]-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid

(Z)-7-[(2R)-3-[4-(2-amino-2-carboxyethyl)-2H-imidazol-1-ium-1-yl]-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 59881730) has the molecular formula C26H40N3O5+ and a molecular weight of 474.62 g/mol. Its IUPAC name is (Z)-7-[(2R)-3-[4-(2-amino-2-carboxyethyl)-2H-imidazol-1-ium-1-yl]-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(2R)-3-[4-(2-amino-2-carboxyethyl)-2H-imidazol-1-ium-1-yl]-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID59881730
Molecular FormulaC26H40N3O5+
Molecular Weight474.62 g/mol
Exact Mass474.30
IUPAC Name(Z)-7-[(2R)-3-[4-(2-amino-2-carboxyethyl)-2H-imidazol-1-ium-1-yl]-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCCCC/C=C/[C@@H]1C(C/C=C\CCCC(=O)O)C(=O)CC1[N+]1=CC(CC(N)C(=O)O)=NC1
InChIInChI=1S/C26H39N3O5/c1-2-3-4-5-6-9-12-20-21(13-10-7-8-11-14-25(31)32)24(30)16-23(20)29-17-19(28-18-29)15-22(27)26(33)34/h7,9-10,12,17,20-23H,2-6,8,11,13-16,18,27H2,1H3,(H-,31,32,33,34)/p+1/b10-7-,12-9+/t20-,21?,22?,23?/m1/s1
InChIKeyDNOXXQLHBBKMFR-BCLWHVAISA-O
XLogP3.59
TPSA133.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.62
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (Z)-7-[(2R)-3-[4-(2-amino-2-carboxyethyl)-2H-imidazol-1-ium-1-yl]-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid with MolForge

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Related Compounds

(Z)-7-[(1R,2R)-3-[4-[(2S)-2-amino-2-carboxyethyl]imidazol-1-yl]-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 163735411
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxydec-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 171042328
(E,5R)-5-hydroxy-7-[(2R,5R)-5-hydroxy-2-[(Z)-oct-2-enyl]-3-oxocyclopentyl]hept-6-enoic acid
CID 52921960
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 9691
(E,5R)-5-hydroxy-7-[(1S,2S,5R)-5-hydroxy-2-[(Z)-oct-2-enyl]-3-oxocyclopentyl]hept-6-enoic acid
CID 131840029
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 11581143
7-[(1R,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 172878425
(Z)-7-[(1S,2R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 71195864
methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 101058247
(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 71031886
(E)-7-[(1S,3S)-3-hydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 6435813
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(Z,3R)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 124514550

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(2R)-3-[4-(2-amino-2-carboxyethyl)-2H-imidazol-1-ium-1-yl]-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(2R)-3-[4-(2-amino-2-carboxyethyl)-2H-imidazol-1-ium-1-yl]-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid (CID 59881730) is (Z)-7-[(2R)-3-[4-(2-amino-2-carboxyethyl)-2H-imidazol-1-ium-1-yl]-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(2R)-3-[4-(2-amino-2-carboxyethyl)-2H-imidazol-1-ium-1-yl]-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(2R)-3-[4-(2-amino-2-carboxyethyl)-2H-imidazol-1-ium-1-yl]-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid is CCCCCC/C=C/[C@@H]1C(C/C=C\CCCC(=O)O)C(=O)CC1[N+]1=CC(CC(N)C(=O)O)=NC1.
What is the InChIKey of (Z)-7-[(2R)-3-[4-(2-amino-2-carboxyethyl)-2H-imidazol-1-ium-1-yl]-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is DNOXXQLHBBKMFR-BCLWHVAISA-O. The full InChI is InChI=1S/C26H39N3O5/c1-2-3-4-5-6-9-12-20-21(13-10-7-8-11-14-25(31)32)24(30)16-23(20)29-17-19(28-18-29)15-22(27)26(33)34/h7,9-10,12,17,20-23H,2-6,8,11,13-16,18,27H2,1H3,(H-,31,32,33,34)/p+1/b10-7-,12-9+/t20-,21?,22?,23?/m1/s1.
What are the key properties of (Z)-7-[(2R)-3-[4-(2-amino-2-carboxyethyl)-2H-imidazol-1-ium-1-yl]-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
(Z)-7-[(2R)-3-[4-(2-amino-2-carboxyethyl)-2H-imidazol-1-ium-1-yl]-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 474.62 g/mol, XLogP of 3.59, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(2R)-3-[4-(2-amino-2-carboxyethyl)-2H-imidazol-1-ium-1-yl]-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 59881730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).