3-[[4-[2-[1-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid

C30H28N6O9 — CID 131750716

IUPAC3-[[4-[2-[1-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid
SMILESCCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnnn2C2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C30H28N6O9/c1-2-44-30-31-20-9-5-8-19(28(40)41)21(20)35(30)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)26-32-33-34-36(26)27-24(39)22(37)23(38)25(45-27)29(42)43/h3-13,22-25,27,37-39H,2,14H2,1H3,(H,40,41)(H,42,43)/t22-,23-,24+,25-,27?/m0/s1
InChIKeyRGWIRVSYWBHDIC-XOEMIVIESA-N
MW616.59 g/mol
LogP1.57
Rot. Bonds9

About 3-[[4-[2-[1-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid

3-[[4-[2-[1-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid (PubChem CID 131750716) has the molecular formula C30H28N6O9 and a molecular weight of 616.59 g/mol. Its IUPAC name is 3-[[4-[2-[1-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[2-[1-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid
PubChem CID131750716
Molecular FormulaC30H28N6O9
Molecular Weight616.59 g/mol
Exact Mass616.19
IUPAC Name3-[[4-[2-[1-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid
SMILESCCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnnn2C2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C30H28N6O9/c1-2-44-30-31-20-9-5-8-19(28(40)41)21(20)35(30)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)26-32-33-34-36(26)27-24(39)22(37)23(38)25(45-27)29(42)43/h3-13,22-25,27,37-39H,2,14H2,1H3,(H,40,41)(H,42,43)/t22-,23-,24+,25-,27?/m0/s1
InChIKeyRGWIRVSYWBHDIC-XOEMIVIESA-N
XLogP1.57
TPSA215.17 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.59
LogP ≤ 51.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 3-[[4-[2-[1-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[1-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid?
The IUPAC name of 3-[[4-[2-[1-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid (CID 131750716) is 3-[[4-[2-[1-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[[4-[2-[1-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid?
The canonical SMILES for 3-[[4-[2-[1-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid is CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnnn2C2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of 3-[[4-[2-[1-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid?
The InChIKey is RGWIRVSYWBHDIC-XOEMIVIESA-N. The full InChI is InChI=1S/C30H28N6O9/c1-2-44-30-31-20-9-5-8-19(28(40)41)21(20)35(30)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)26-32-33-34-36(26)27-24(39)22(37)23(38)25(45-27)29(42)43/h3-13,22-25,27,37-39H,2,14H2,1H3,(H,40,41)(H,42,43)/t22-,23-,24+,25-,27?/m0/s1.
What are the key properties of 3-[[4-[2-[1-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid?
3-[[4-[2-[1-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid has a molecular weight of 616.59 g/mol, XLogP of 1.57, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[1-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid is sourced from PubChem (CID 131750716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).