5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-3-methylbenzimidazole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid

C38H39N5O7 — CID 10556459

About 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-3-methylbenzimidazole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid

5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-3-methylbenzimidazole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid (PubChem CID 10556459) has the molecular formula C38H39N5O7 and a molecular weight of 677.76 g/mol. Its IUPAC name is 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-3-methylbenzimidazole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-3-methylbenzimidazole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid
• PubChem CID: 10556459
• Molecular Formula: C38H39N5O7
• Molecular Weight: 677.76 g/mol
• Exact Mass: 677.28
• IUPAC Name: 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-3-methylbenzimidazole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid
• SMILES: Cn1cnc2cc(C(=O)NCC34CC5CC(CC(C5)C3)C4)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)cc21
• InChI: InChI=1S/C38H39N5O7/c1-43-20-40-30-14-28(33(44)39-19-38-16-22-7-23(17-38)9-24(8-22)18-38)29(15-32(30)43)34(45)42-31(10-21-5-3-2-4-6-21)35(46)41-27-12-25(36(47)48)11-26(13-27)37(49)50/h2-6,11-15,20,22-24,31H,7-10,16-19H2,1H3,(H,39,44)(H,41,46)(H,42,45)(H,47,48)(H,49,50)/t22?,23?,24?,31-,38?/m0/s1
• InChIKey: DEXJKKPSINWWFF-PGPOWNPESA-N
• XLogP: 4.90
• TPSA: 179.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.76
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-3-methylbenzimidazole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid?

The IUPAC name of 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-3-methylbenzimidazole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid (CID 10556459) is 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-3-methylbenzimidazole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-3-methylbenzimidazole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-3-methylbenzimidazole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid is Cn1cnc2cc(C(=O)NCC34CC5CC(CC(C5)C3)C4)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)cc21.

What is the InChIKey of 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-3-methylbenzimidazole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid?

The InChIKey is DEXJKKPSINWWFF-PGPOWNPESA-N. The full InChI is InChI=1S/C38H39N5O7/c1-43-20-40-30-14-28(33(44)39-19-38-16-22-7-23(17-38)9-24(8-22)18-38)29(15-32(30)43)34(45)42-31(10-21-5-3-2-4-6-21)35(46)41-27-12-25(36(47)48)11-26(13-27)37(49)50/h2-6,11-15,20,22-24,31H,7-10,16-19H2,1H3,(H,39,44)(H,41,46)(H,42,45)(H,47,48)(H,49,50)/t22?,23?,24?,31-,38?/m0/s1.

What are the key properties of 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-3-methylbenzimidazole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid?

5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-3-methylbenzimidazole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid has a molecular weight of 677.76 g/mol, XLogP of 4.90, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-3-methylbenzimidazole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 10556459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).