7-[(1R,2R,3R)-2-[3-(1H-benzimidazol-2-yl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid

C22H26N2O5 — CID 67000414

IUPAC7-[(1R,2R,3R)-2-[3-(1H-benzimidazol-2-yl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@H]1C(=O)C[C@@H](O)[C@@H]1C=CC(O)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H26N2O5/c25-18(22-23-16-8-5-6-9-17(16)24-22)12-11-15-14(19(26)13-20(15)27)7-3-1-2-4-10-21(28)29/h1,3,5-6,8-9,11-12,14-15,18,20,25,27H,2,4,7,10,13H2,(H,23,24)(H,28,29)/t14-,15-,18?,20-/m1/s1
InChIKeySVUBUTGSAAGRBH-JLJZIRLHSA-N
MW398.46 g/mol
LogP2.92
Rot. Bonds9

About 7-[(1R,2R,3R)-2-[3-(1H-benzimidazol-2-yl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid

7-[(1R,2R,3R)-2-[3-(1H-benzimidazol-2-yl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 67000414) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is 7-[(1R,2R,3R)-2-[3-(1H-benzimidazol-2-yl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R)-2-[3-(1H-benzimidazol-2-yl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID67000414
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name7-[(1R,2R,3R)-2-[3-(1H-benzimidazol-2-yl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@H]1C(=O)C[C@@H](O)[C@@H]1C=CC(O)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H26N2O5/c25-18(22-23-16-8-5-6-9-17(16)24-22)12-11-15-14(19(26)13-20(15)27)7-3-1-2-4-10-21(28)29/h1,3,5-6,8-9,11-12,14-15,18,20,25,27H,2,4,7,10,13H2,(H,23,24)(H,28,29)/t14-,15-,18?,20-/m1/s1
InChIKeySVUBUTGSAAGRBH-JLJZIRLHSA-N
XLogP2.92
TPSA123.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[(1R,2R,3R)-2-[3-(1H-benzimidazol-2-yl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[(1R,2R)-2-[(3R)-3-(1H-benzimidazol-2-yl)-3-hydroxyprop-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 67000548
(Z)-7-[(1R,2R,3S)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 35022040
(Z)-7-[(1R,2R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 10181497
(Z)-8-[(1S,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]oct-6-enoic acid
CID 171116186
(Z)-7-[(1R,3R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 46894025
(Z)-7-[(1R,2R,3S)-3-hydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 35022205
(Z)-7-[(1R,3R)-2-[(E,3R)-3-[(2R)-3,4-dihydro-2H-chromen-2-yl]-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 71450882
(Z)-7-[(1R,2R,3R)-2-[(E,3S)-4-[3-(2-fluoroethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 59075812
(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-[3-hydroxy-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxocyclohexyl]hept-5-enoic acid
CID 11531140
7-[(1R,2R,3R)-3-hydroxy-2-[3-hydroxy-4-[3-(propoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 91170649
7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 54379295

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R)-2-[3-(1H-benzimidazol-2-yl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2R,3R)-2-[3-(1H-benzimidazol-2-yl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid (CID 67000414) is 7-[(1R,2R,3R)-2-[3-(1H-benzimidazol-2-yl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R,3R)-2-[3-(1H-benzimidazol-2-yl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R,3R)-2-[3-(1H-benzimidazol-2-yl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid is O=C(O)CCCC=CC[C@H]1C(=O)C[C@@H](O)[C@@H]1C=CC(O)c1nc2ccccc2[nH]1.
What is the InChIKey of 7-[(1R,2R,3R)-2-[3-(1H-benzimidazol-2-yl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is SVUBUTGSAAGRBH-JLJZIRLHSA-N. The full InChI is InChI=1S/C22H26N2O5/c25-18(22-23-16-8-5-6-9-17(16)24-22)12-11-15-14(19(26)13-20(15)27)7-3-1-2-4-10-21(28)29/h1,3,5-6,8-9,11-12,14-15,18,20,25,27H,2,4,7,10,13H2,(H,23,24)(H,28,29)/t14-,15-,18?,20-/m1/s1.
What are the key properties of 7-[(1R,2R,3R)-2-[3-(1H-benzimidazol-2-yl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid?
7-[(1R,2R,3R)-2-[3-(1H-benzimidazol-2-yl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 398.46 g/mol, XLogP of 2.92, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R)-2-[3-(1H-benzimidazol-2-yl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 67000414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).