5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-(2-fluorophenyl)propanoyl]amino]benzene-1,3-dicarboxylic acid

C38H37FN4O7 — CID 10723216

About 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-(2-fluorophenyl)propanoyl]amino]benzene-1,3-dicarboxylic acid

5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-(2-fluorophenyl)propanoyl]amino]benzene-1,3-dicarboxylic acid (PubChem CID 10723216) has the molecular formula C38H37FN4O7 and a molecular weight of 680.73 g/mol. Its IUPAC name is 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-(2-fluorophenyl)propanoyl]amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-(2-fluorophenyl)propanoyl]amino]benzene-1,3-dicarboxylic acid
• PubChem CID: 10723216
• Molecular Formula: C38H37FN4O7
• Molecular Weight: 680.73 g/mol
• Exact Mass: 680.26
• IUPAC Name: 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-(2-fluorophenyl)propanoyl]amino]benzene-1,3-dicarboxylic acid
• SMILES: O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2F)NC(=O)c2cc3cc[nH]c3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
• InChI: InChI=1S/C38H37FN4O7/c39-30-4-2-1-3-23(30)14-32(35(46)42-27-11-25(36(47)48)10-26(12-27)37(49)50)43-34(45)28-13-24-5-6-40-31(24)15-29(28)33(44)41-19-38-16-20-7-21(17-38)9-22(8-20)18-38/h1-6,10-13,15,20-22,32,40H,7-9,14,16-19H2,(H,41,44)(H,42,46)(H,43,45)(H,47,48)(H,49,50)/t20?,21?,22?,32-,38?/m0/s1
• InChIKey: KJWNGPMMDUSFKF-KQHLWHNISA-N
• XLogP: 5.63
• TPSA: 177.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	680.73
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-(2-fluorophenyl)propanoyl]amino]benzene-1,3-dicarboxylic acid (CID 10723216) is 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-(2-fluorophenyl)propanoyl]amino]benzene-1,3-dicarboxylic acid.

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

The canonical SMILES for 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-(2-fluorophenyl)propanoyl]amino]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2F)NC(=O)c2cc3cc[nH]c3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1.

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

The InChIKey is KJWNGPMMDUSFKF-KQHLWHNISA-N. The full InChI is InChI=1S/C38H37FN4O7/c39-30-4-2-1-3-23(30)14-32(35(46)42-27-11-25(36(47)48)10-26(12-27)37(49)50)43-34(45)28-13-24-5-6-40-31(24)15-29(28)33(44)41-19-38-16-20-7-21(17-38)9-22(8-20)18-38/h1-6,10-13,15,20-22,32,40H,7-9,14,16-19H2,(H,41,44)(H,42,46)(H,43,45)(H,47,48)(H,49,50)/t20?,21?,22?,32-,38?/m0/s1.

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

5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-(2-fluorophenyl)propanoyl]amino]benzene-1,3-dicarboxylic acid has a molecular weight of 680.73 g/mol, XLogP of 5.63, 11 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-(2-fluorophenyl)propanoyl]amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 10723216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).