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

C23H26N2O4 — CID 67000548

IUPAC7-[(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
SMILESCC1=CC(=O)[C@H](CC=CCCCC(=O)O)[C@H]1C=C[C@@H](O)c1nc2ccccc2[nH]1
InChIInChI=1S/C23H26N2O4/c1-15-14-21(27)17(8-4-2-3-5-11-22(28)29)16(15)12-13-20(26)23-24-18-9-6-7-10-19(18)25-23/h2,4,6-7,9-10,12-14,16-17,20,26H,3,5,8,11H2,1H3,(H,24,25)(H,28,29)/t16-,17+,20+/m0/s1
InChIKeyRQWPGPPVCAFPMJ-SQGPQFPESA-N
MW394.47 g/mol
LogP4.12
Rot. Bonds9

About 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

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 (PubChem CID 67000548) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[(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
PubChem CID67000548
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name7-[(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
SMILESCC1=CC(=O)[C@H](CC=CCCCC(=O)O)[C@H]1C=C[C@@H](O)c1nc2ccccc2[nH]1
InChIInChI=1S/C23H26N2O4/c1-15-14-21(27)17(8-4-2-3-5-11-22(28)29)16(15)12-13-20(26)23-24-18-9-6-7-10-19(18)25-23/h2,4,6-7,9-10,12-14,16-17,20,26H,3,5,8,11H2,1H3,(H,24,25)(H,28,29)/t16-,17+,20+/m0/s1
InChIKeyRQWPGPPVCAFPMJ-SQGPQFPESA-N
XLogP4.12
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 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-[3-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 66999962
7-[(1R,2R,3R)-2-[3-(1H-benzimidazol-2-yl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 67000414
7-[(1R,2R)-2-[6-(1-benzothiophen-2-yl)-3-hydroxyhex-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 67000062
(Z)-7-[(1R,5R)-5-[(E)-3-(1-benzothiophen-2-yl)prop-1-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 71011303
(Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 35020977
(Z)-7-[(1S,2S)-2-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 35020986
(Z)-7-[(1R)-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 90471786
(Z)-7-[(1R,2S)-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 5283112
1-(1H-benzimidazol-2-yl)-2-(methylamino)ethanol
CID 82603982
(Z)-7-[(3R,4S)-4-[(E)-3-hydroxy-3-phenylprop-1-enyl]thiolan-3-yl]hept-5-enoic acid
CID 70435075
(E)-7-[3-hydroxy-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxocyclohexyl]hept-5-enoic acid
CID 11531140
7-[(3R,4S)-4-(3-hydroxy-4-phenylpent-1-enyl)thiolan-3-yl]hept-5-enoic acid
CID 57320198

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=CC(=O)[C@H](CC=CCCCC(=O)O)[C@H]1C=C[C@@H](O)c1nc2ccccc2[nH]1.
What is the InChIKey of 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?
The InChIKey is RQWPGPPVCAFPMJ-SQGPQFPESA-N. The full InChI is InChI=1S/C23H26N2O4/c1-15-14-21(27)17(8-4-2-3-5-11-22(28)29)16(15)12-13-20(26)23-24-18-9-6-7-10-19(18)25-23/h2,4,6-7,9-10,12-14,16-17,20,26H,3,5,8,11H2,1H3,(H,24,25)(H,28,29)/t16-,17+,20+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 394.47 g/mol, XLogP of 4.12, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67000548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).