2-N,5-N-bis[2-[2-[[(2S)-2,5-diaminopentanoyl]amino]ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide

C42H51N13O6 — CID 67550216

About 2-N,5-N-bis[2-[2-[[(2S)-2,5-diaminopentanoyl]amino]ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide

2-N,5-N-bis[2-[2-[[(2S)-2,5-diaminopentanoyl]amino]ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide (PubChem CID 67550216) has the molecular formula C42H51N13O6 and a molecular weight of 833.96 g/mol. Its IUPAC name is 2-N,5-N-bis[2-[2-[[(2S)-2,5-diaminopentanoyl]amino]ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide.

Molecular Properties

• Compound Name: 2-N,5-N-bis[2-[2-[[(2S)-2,5-diaminopentanoyl]amino]ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide
• PubChem CID: 67550216
• Molecular Formula: C42H51N13O6
• Molecular Weight: 833.96 g/mol
• Exact Mass: 833.41
• IUPAC Name: 2-N,5-N-bis[2-[2-[[(2S)-2,5-diaminopentanoyl]amino]ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide
• SMILES: NCCC[C@H](N)C(=O)NCCNC(=O)c1cc2ccc(NC(=O)c3ccc4[nH]c(C(=O)Nc5ccc6cc(C(=O)NCCNC(=O)[C@@H](N)CCCN)[nH]c6c5)cc4c3)cc2[nH]1
• InChI: InChI=1S/C42H51N13O6/c43-11-1-3-29(45)38(57)47-13-15-49-40(59)34-18-23-5-8-27(21-32(23)54-34)51-37(56)25-7-10-31-26(17-25)20-36(53-31)42(61)52-28-9-6-24-19-35(55-33(24)22-28)41(60)50-16-14-48-39(58)30(46)4-2-12-44/h5-10,17-22,29-30,53-55H,1-4,11-16,43-46H2,(H,47,57)(H,48,58)(H,49,59)(H,50,60)(H,51,56)(H,52,61)/t29-,30-/m0/s1
• InChIKey: YZXPJVZFUAXADP-KYJUHHDHSA-N
• XLogP: 1.46
• TPSA: 326.05 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.96
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N,5-N-bis[2-[2-[[(2S)-2,5-diaminopentanoyl]amino]ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide?

The IUPAC name of 2-N,5-N-bis[2-[2-[[(2S)-2,5-diaminopentanoyl]amino]ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide (CID 67550216) is 2-N,5-N-bis[2-[2-[[(2S)-2,5-diaminopentanoyl]amino]ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide.

What is the SMILES notation for 2-N,5-N-bis[2-[2-[[(2S)-2,5-diaminopentanoyl]amino]ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide?

The canonical SMILES for 2-N,5-N-bis[2-[2-[[(2S)-2,5-diaminopentanoyl]amino]ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide is NCCC[C@H](N)C(=O)NCCNC(=O)c1cc2ccc(NC(=O)c3ccc4[nH]c(C(=O)Nc5ccc6cc(C(=O)NCCNC(=O)[C@@H](N)CCCN)[nH]c6c5)cc4c3)cc2[nH]1.

What is the InChIKey of 2-N,5-N-bis[2-[2-[[(2S)-2,5-diaminopentanoyl]amino]ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide?

The InChIKey is YZXPJVZFUAXADP-KYJUHHDHSA-N. The full InChI is InChI=1S/C42H51N13O6/c43-11-1-3-29(45)38(57)47-13-15-49-40(59)34-18-23-5-8-27(21-32(23)54-34)51-37(56)25-7-10-31-26(17-25)20-36(53-31)42(61)52-28-9-6-24-19-35(55-33(24)22-28)41(60)50-16-14-48-39(58)30(46)4-2-12-44/h5-10,17-22,29-30,53-55H,1-4,11-16,43-46H2,(H,47,57)(H,48,58)(H,49,59)(H,50,60)(H,51,56)(H,52,61)/t29-,30-/m0/s1.

What are the key properties of 2-N,5-N-bis[2-[2-[[(2S)-2,5-diaminopentanoyl]amino]ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide?

2-N,5-N-bis[2-[2-[[(2S)-2,5-diaminopentanoyl]amino]ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide has a molecular weight of 833.96 g/mol, XLogP of 1.46, 20 rotatable bonds, 13 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,5-N-bis[2-[2-[[(2S)-2,5-diaminopentanoyl]amino]ethylcarbamoyl]-1H-indol-6-yl]-1H-indole-2,5-dicarboxamide is sourced from PubChem (CID 67550216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).