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

C38H37N3O8 — CID 10746951

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

5-[[(2S)-2-[[5-(1-adamantylmethylcarbamoyl)-1-benzofuran-6-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid (PubChem CID 10746951) has the molecular formula C38H37N3O8 and a molecular weight of 663.73 g/mol. Its IUPAC name is 5-[[(2S)-2-[[5-(1-adamantylmethylcarbamoyl)-1-benzofuran-6-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[[(2S)-2-[[5-(1-adamantylmethylcarbamoyl)-1-benzofuran-6-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid
• PubChem CID: 10746951
• Molecular Formula: C38H37N3O8
• Molecular Weight: 663.73 g/mol
• Exact Mass: 663.26
• IUPAC Name: 5-[[(2S)-2-[[5-(1-adamantylmethylcarbamoyl)-1-benzofuran-6-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid
• SMILES: O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3occc3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
• InChI: InChI=1S/C38H37N3O8/c42-33(39-20-38-17-22-8-23(18-38)10-24(9-22)19-38)29-15-25-6-7-49-32(25)16-30(29)34(43)41-31(11-21-4-2-1-3-5-21)35(44)40-28-13-26(36(45)46)12-27(14-28)37(47)48/h1-7,12-16,22-24,31H,8-11,17-20H2,(H,39,42)(H,40,44)(H,41,43)(H,45,46)(H,47,48)/t22?,23?,24?,31-,38?/m0/s1
• InChIKey: VHUAMRVWHHDREV-PGPOWNPESA-N
• XLogP: 5.76
• TPSA: 175.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.73
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[[(2S)-2-[[5-(1-adamantylmethylcarbamoyl)-1-benzofuran-6-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid (CID 10746951) is 5-[[(2S)-2-[[5-(1-adamantylmethylcarbamoyl)-1-benzofuran-6-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid.

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

The canonical SMILES for 5-[[(2S)-2-[[5-(1-adamantylmethylcarbamoyl)-1-benzofuran-6-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3occc3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1.

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

The InChIKey is VHUAMRVWHHDREV-PGPOWNPESA-N. The full InChI is InChI=1S/C38H37N3O8/c42-33(39-20-38-17-22-8-23(18-38)10-24(9-22)19-38)29-15-25-6-7-49-32(25)16-30(29)34(43)41-31(11-21-4-2-1-3-5-21)35(44)40-28-13-26(36(45)46)12-27(14-28)37(47)48/h1-7,12-16,22-24,31H,8-11,17-20H2,(H,39,42)(H,40,44)(H,41,43)(H,45,46)(H,47,48)/t22?,23?,24?,31-,38?/m0/s1.

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

5-[[(2S)-2-[[5-(1-adamantylmethylcarbamoyl)-1-benzofuran-6-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid has a molecular weight of 663.73 g/mol, XLogP of 5.76, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2S)-2-[[5-(1-adamantylmethylcarbamoyl)-1-benzofuran-6-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 10746951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).