dibenzyl 2-[2-[[2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetyl]amino]acetyl]pentanedioate

C39H38N6O6 — CID 10350173

About dibenzyl 2-[2-[[2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetyl]amino]acetyl]pentanedioate

dibenzyl 2-[2-[[2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetyl]amino]acetyl]pentanedioate (PubChem CID 10350173) has the molecular formula C39H38N6O6 and a molecular weight of 686.77 g/mol. Its IUPAC name is dibenzyl 2-[2-[[2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetyl]amino]acetyl]pentanedioate.

Molecular Properties

• Compound Name: dibenzyl 2-[2-[[2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetyl]amino]acetyl]pentanedioate
• PubChem CID: 10350173
• Molecular Formula: C39H38N6O6
• Molecular Weight: 686.77 g/mol
• Exact Mass: 686.29
• IUPAC Name: dibenzyl 2-[2-[[2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetyl]amino]acetyl]pentanedioate
• SMILES: [H]/N=C(\N)c1ccc(-c2[nH]c3cc(/C(N)=N/[H])ccc3c2CC(=O)NCC(=O)C(CCC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1
• InChI: InChI=1S/C39H38N6O6/c40-37(41)27-13-11-26(12-14-27)36-31(29-16-15-28(38(42)43)19-32(29)45-36)20-34(47)44-21-33(46)30(39(49)51-23-25-9-5-2-6-10-25)17-18-35(48)50-22-24-7-3-1-4-8-24/h1-16,19,30,45H,17-18,20-23H2,(H3,40,41)(H3,42,43)(H,44,47)
• InChIKey: IZWXIVONIWAASY-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 214.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.77
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[2-[[2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetyl]amino]acetyl]pentanedioate?

The IUPAC name of dibenzyl 2-[2-[[2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetyl]amino]acetyl]pentanedioate (CID 10350173) is dibenzyl 2-[2-[[2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetyl]amino]acetyl]pentanedioate.

What is the SMILES notation for dibenzyl 2-[2-[[2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetyl]amino]acetyl]pentanedioate?

The canonical SMILES for dibenzyl 2-[2-[[2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetyl]amino]acetyl]pentanedioate is [H]/N=C(\N)c1ccc(-c2[nH]c3cc(/C(N)=N/[H])ccc3c2CC(=O)NCC(=O)C(CCC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1.

What is the InChIKey of dibenzyl 2-[2-[[2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetyl]amino]acetyl]pentanedioate?

The InChIKey is IZWXIVONIWAASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N6O6/c40-37(41)27-13-11-26(12-14-27)36-31(29-16-15-28(38(42)43)19-32(29)45-36)20-34(47)44-21-33(46)30(39(49)51-23-25-9-5-2-6-10-25)17-18-35(48)50-22-24-7-3-1-4-8-24/h1-16,19,30,45H,17-18,20-23H2,(H3,40,41)(H3,42,43)(H,44,47).

What are the key properties of dibenzyl 2-[2-[[2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetyl]amino]acetyl]pentanedioate?

dibenzyl 2-[2-[[2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetyl]amino]acetyl]pentanedioate has a molecular weight of 686.77 g/mol, XLogP of 4.51, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl 2-[2-[[2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetyl]amino]acetyl]pentanedioate is sourced from PubChem (CID 10350173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).