(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

C26H39N3O6 — CID 163735411

IUPAC(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
SMILESCCCCC[C@H](O)/C=C/[C@H]1C(n2cnc(C[C@H](N)C(=O)O)c2)CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C26H39N3O6/c1-2-3-6-9-19(30)12-13-20-21(10-7-4-5-8-11-25(32)33)24(31)15-23(20)29-16-18(28-17-29)14-22(27)26(34)35/h4,7,12-13,16-17,19-23,30H,2-3,5-6,8-11,14-15,27H2,1H3,(H,32,33)(H,34,35)/b7-4-,13-12+/t19-,20+,21+,22-,23?/m0/s1
InChIKeyLDDRHIRDIMOTGU-KFHGLXNGSA-N
MW489.61 g/mol
LogP3.28
Rot. Bonds16

About (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

(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 (PubChem CID 163735411) has the molecular formula C26H39N3O6 and a molecular weight of 489.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163735411
Molecular FormulaC26H39N3O6
Molecular Weight489.61 g/mol
Exact Mass489.28
IUPAC Name(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
SMILESCCCCC[C@H](O)/C=C/[C@H]1C(n2cnc(C[C@H](N)C(=O)O)c2)CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C26H39N3O6/c1-2-3-6-9-19(30)12-13-20-21(10-7-4-5-8-11-25(32)33)24(31)15-23(20)29-16-18(28-17-29)14-22(27)26(34)35/h4,7,12-13,16-17,19-23,30H,2-3,5-6,8-11,14-15,27H2,1H3,(H,32,33)(H,34,35)/b7-4-,13-12+/t19-,20+,21+,22-,23?/m0/s1
InChIKeyLDDRHIRDIMOTGU-KFHGLXNGSA-N
XLogP3.28
TPSA155.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(Z)-7-[(1R,2R,3R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-imidazol-1-yl-5-oxocyclopentyl]hept-5-enoic acid
CID 44578304
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 9691
(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
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxydec-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 171042328
7-[2-(3-hydroxyoct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoic acid
CID 70607513
(E,5R)-5-hydroxy-7-[(2R,5R)-5-hydroxy-2-[(Z)-oct-2-enyl]-3-oxocyclopentyl]hept-6-enoic acid
CID 52921960
(E,5R)-5-hydroxy-7-[(1S,2S,5R)-5-hydroxy-2-[(Z)-oct-2-enyl]-3-oxocyclopentyl]hept-6-enoic acid
CID 131840029
sodium (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 23667543
(2R,3R,4R)-2-[(E)-7,7-dihydroxyhept-2-enyl]-4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one
CID 70967806
(Z)-7-[(1R,2S)-3-[(2S)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 53481602

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCC[C@H](O)/C=C/[C@H]1C(n2cnc(C[C@H](N)C(=O)O)c2)CC(=O)[C@@H]1C/C=C\CCCC(=O)O.
What is the InChIKey of (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?
The InChIKey is LDDRHIRDIMOTGU-KFHGLXNGSA-N. The full InChI is InChI=1S/C26H39N3O6/c1-2-3-6-9-19(30)12-13-20-21(10-7-4-5-8-11-25(32)33)24(31)15-23(20)29-16-18(28-17-29)14-22(27)26(34)35/h4,7,12-13,16-17,19-23,30H,2-3,5-6,8-11,14-15,27H2,1H3,(H,32,33)(H,34,35)/b7-4-,13-12+/t19-,20+,21+,22-,23?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 489.61 g/mol, XLogP of 3.28, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163735411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).