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

C38H38N4O7 — CID 10580234

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

5-[[(2S)-2-[[5-(1-adamantylmethylcarbamoyl)-1H-indole-6-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid (PubChem CID 10580234) has the molecular formula C38H38N4O7 and a molecular weight of 662.74 g/mol. Its IUPAC name is 5-[[(2S)-2-[[5-(1-adamantylmethylcarbamoyl)-1H-indole-6-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[[(2S)-2-[[5-(1-adamantylmethylcarbamoyl)-1H-indole-6-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid
• PubChem CID: 10580234
• Molecular Formula: C38H38N4O7
• Molecular Weight: 662.74 g/mol
• Exact Mass: 662.27
• IUPAC Name: 5-[[(2S)-2-[[5-(1-adamantylmethylcarbamoyl)-1H-indole-6-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid
• SMILES: O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3[nH]ccc3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
• InChI: InChI=1S/C38H38N4O7/c43-33(40-20-38-17-22-8-23(18-38)10-24(9-22)19-38)29-15-25-6-7-39-31(25)16-30(29)34(44)42-32(11-21-4-2-1-3-5-21)35(45)41-28-13-26(36(46)47)12-27(14-28)37(48)49/h1-7,12-16,22-24,32,39H,8-11,17-20H2,(H,40,43)(H,41,45)(H,42,44)(H,46,47)(H,48,49)/t22?,23?,24?,32-,38?/m0/s1
• InChIKey: VCCUORNBSLECNP-FGLZHOHTSA-N
• XLogP: 5.49
• TPSA: 177.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	662.74
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[[(2S)-2-[[5-(1-adamantylmethylcarbamoyl)-1H-indole-6-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid (CID 10580234) is 5-[[(2S)-2-[[5-(1-adamantylmethylcarbamoyl)-1H-indole-6-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid.

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

The canonical SMILES for 5-[[(2S)-2-[[5-(1-adamantylmethylcarbamoyl)-1H-indole-6-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3[nH]ccc3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1.

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

The InChIKey is VCCUORNBSLECNP-FGLZHOHTSA-N. The full InChI is InChI=1S/C38H38N4O7/c43-33(40-20-38-17-22-8-23(18-38)10-24(9-22)19-38)29-15-25-6-7-39-31(25)16-30(29)34(44)42-32(11-21-4-2-1-3-5-21)35(45)41-28-13-26(36(46)47)12-27(14-28)37(48)49/h1-7,12-16,22-24,32,39H,8-11,17-20H2,(H,40,43)(H,41,45)(H,42,44)(H,46,47)(H,48,49)/t22?,23?,24?,32-,38?/m0/s1.

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

5-[[(2S)-2-[[5-(1-adamantylmethylcarbamoyl)-1H-indole-6-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid has a molecular weight of 662.74 g/mol, XLogP of 5.49, 11 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2S)-2-[[5-(1-adamantylmethylcarbamoyl)-1H-indole-6-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 10580234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).