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

C52H49FN4O7 — CID 10509800

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

dibenzyl 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-(2-fluorophenyl)propanoyl]amino]benzene-1,3-dicarboxylate (PubChem CID 10509800) has the molecular formula C52H49FN4O7 and a molecular weight of 860.98 g/mol. Its IUPAC name is dibenzyl 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-(2-fluorophenyl)propanoyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: dibenzyl 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-(2-fluorophenyl)propanoyl]amino]benzene-1,3-dicarboxylate
• PubChem CID: 10509800
• Molecular Formula: C52H49FN4O7
• Molecular Weight: 860.98 g/mol
• Exact Mass: 860.36
• IUPAC Name: dibenzyl 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-(2-fluorophenyl)propanoyl]amino]benzene-1,3-dicarboxylate
• SMILES: O=C(OCc1ccccc1)c1cc(NC(=O)[C@H](Cc2ccccc2F)NC(=O)c2cc3cc[nH]c3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)OCc2ccccc2)c1
• InChI: InChI=1S/C52H49FN4O7/c53-44-14-8-7-13-37(44)24-46(57-48(59)42-23-38-15-16-54-45(38)25-43(42)47(58)55-31-52-26-34-17-35(27-52)19-36(18-34)28-52)49(60)56-41-21-39(50(61)63-29-32-9-3-1-4-10-32)20-40(22-41)51(62)64-30-33-11-5-2-6-12-33/h1-16,20-23,25,34-36,46,54H,17-19,24,26-31H2,(H,55,58)(H,56,60)(H,57,59)/t34?,35?,36?,46-,52?/m0/s1
• InChIKey: WVQSUDNJNWBKNZ-BVZHGYADSA-N
• XLogP: 8.95
• TPSA: 155.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.98
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of dibenzyl 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-(2-fluorophenyl)propanoyl]amino]benzene-1,3-dicarboxylate (CID 10509800) is dibenzyl 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-(2-fluorophenyl)propanoyl]amino]benzene-1,3-dicarboxylate.

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

The canonical SMILES for dibenzyl 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-(2-fluorophenyl)propanoyl]amino]benzene-1,3-dicarboxylate is O=C(OCc1ccccc1)c1cc(NC(=O)[C@H](Cc2ccccc2F)NC(=O)c2cc3cc[nH]c3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)OCc2ccccc2)c1.

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

The InChIKey is WVQSUDNJNWBKNZ-BVZHGYADSA-N. The full InChI is InChI=1S/C52H49FN4O7/c53-44-14-8-7-13-37(44)24-46(57-48(59)42-23-38-15-16-54-45(38)25-43(42)47(58)55-31-52-26-34-17-35(27-52)19-36(18-34)28-52)49(60)56-41-21-39(50(61)63-29-32-9-3-1-4-10-32)20-40(22-41)51(62)64-30-33-11-5-2-6-12-33/h1-16,20-23,25,34-36,46,54H,17-19,24,26-31H2,(H,55,58)(H,56,60)(H,57,59)/t34?,35?,36?,46-,52?/m0/s1.

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

dibenzyl 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-(2-fluorophenyl)propanoyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 860.98 g/mol, XLogP of 8.95, 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-[[6-(1-adamantylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-(2-fluorophenyl)propanoyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 10509800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).