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

C52H50N4O7 — CID 10581376

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

dibenzyl 5-[[(2S)-2-[[5-(1-adamantylmethylcarbamoyl)-1H-indole-6-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate (PubChem CID 10581376) has the molecular formula C52H50N4O7 and a molecular weight of 842.99 g/mol. Its IUPAC name is dibenzyl 5-[[(2S)-2-[[5-(1-adamantylmethylcarbamoyl)-1H-indole-6-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: dibenzyl 5-[[(2S)-2-[[5-(1-adamantylmethylcarbamoyl)-1H-indole-6-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
• PubChem CID: 10581376
• Molecular Formula: C52H50N4O7
• Molecular Weight: 842.99 g/mol
• Exact Mass: 842.37
• IUPAC Name: dibenzyl 5-[[(2S)-2-[[5-(1-adamantylmethylcarbamoyl)-1H-indole-6-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
• SMILES: O=C(OCc1ccccc1)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3[nH]ccc3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)OCc2ccccc2)c1
• InChI: InChI=1S/C52H50N4O7/c57-47(54-32-52-27-36-18-37(28-52)20-38(19-36)29-52)43-25-39-16-17-53-45(39)26-44(43)48(58)56-46(21-33-10-4-1-5-11-33)49(59)55-42-23-40(50(60)62-30-34-12-6-2-7-13-34)22-41(24-42)51(61)63-31-35-14-8-3-9-15-35/h1-17,22-26,36-38,46,53H,18-21,27-32H2,(H,54,57)(H,55,59)(H,56,58)/t36?,37?,38?,46-,52?/m0/s1
• InChIKey: HHIRASURPZMONG-LBXFPWNGSA-N
• XLogP: 8.81
• TPSA: 155.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.99
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of dibenzyl 5-[[(2S)-2-[[5-(1-adamantylmethylcarbamoyl)-1H-indole-6-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate (CID 10581376) is dibenzyl 5-[[(2S)-2-[[5-(1-adamantylmethylcarbamoyl)-1H-indole-6-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate.

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

The canonical SMILES for dibenzyl 5-[[(2S)-2-[[5-(1-adamantylmethylcarbamoyl)-1H-indole-6-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate is O=C(OCc1ccccc1)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3[nH]ccc3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)OCc2ccccc2)c1.

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

The InChIKey is HHIRASURPZMONG-LBXFPWNGSA-N. The full InChI is InChI=1S/C52H50N4O7/c57-47(54-32-52-27-36-18-37(28-52)20-38(19-36)29-52)43-25-39-16-17-53-45(39)26-44(43)48(58)56-46(21-33-10-4-1-5-11-33)49(59)55-42-23-40(50(60)62-30-34-12-6-2-7-13-34)22-41(24-42)51(61)63-31-35-14-8-3-9-15-35/h1-17,22-26,36-38,46,53H,18-21,27-32H2,(H,54,57)(H,55,59)(H,56,58)/t36?,37?,38?,46-,52?/m0/s1.

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

dibenzyl 5-[[(2S)-2-[[5-(1-adamantylmethylcarbamoyl)-1H-indole-6-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 842.99 g/mol, XLogP of 8.81, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl 5-[[(2S)-2-[[5-(1-adamantylmethylcarbamoyl)-1H-indole-6-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 10581376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).