6-amino-2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide

C42H50N8O5 — CID 77147260

About 6-amino-2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide

6-amino-2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide (PubChem CID 77147260) has the molecular formula C42H50N8O5 and a molecular weight of 746.91 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
• PubChem CID: 77147260
• Molecular Formula: C42H50N8O5
• Molecular Weight: 746.91 g/mol
• Exact Mass: 746.39
• IUPAC Name: 6-amino-2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
• SMILES: CC(N)C(=O)NC(Cc1ccc2ccccc2c1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(N)=O
• InChI: InChI=1S/C42H50N8O5/c1-26(44)39(52)48-36(23-28-18-19-29-13-5-6-14-30(29)21-28)41(54)50-37(24-31-25-46-33-16-8-7-15-32(31)33)42(55)49-35(22-27-11-3-2-4-12-27)40(53)47-34(38(45)51)17-9-10-20-43/h2-8,11-16,18-19,21,25-26,34-37,46H,9-10,17,20,22-24,43-44H2,1H3,(H2,45,51)(H,47,53)(H,48,52)(H,49,55)(H,50,54)
• InChIKey: WLEIRCQWNYWCPZ-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 227.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.91
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide?

The IUPAC name of 6-amino-2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide (CID 77147260) is 6-amino-2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide.

What is the SMILES notation for 6-amino-2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide?

The canonical SMILES for 6-amino-2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide is CC(N)C(=O)NC(Cc1ccc2ccccc2c1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(N)=O.

What is the InChIKey of 6-amino-2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide?

The InChIKey is WLEIRCQWNYWCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50N8O5/c1-26(44)39(52)48-36(23-28-18-19-29-13-5-6-14-30(29)21-28)41(54)50-37(24-31-25-46-33-16-8-7-15-32(31)33)42(55)49-35(22-27-11-3-2-4-12-27)40(53)47-34(38(45)51)17-9-10-20-43/h2-8,11-16,18-19,21,25-26,34-37,46H,9-10,17,20,22-24,43-44H2,1H3,(H2,45,51)(H,47,53)(H,48,52)(H,49,55)(H,50,54).

What are the key properties of 6-amino-2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide?

6-amino-2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide has a molecular weight of 746.91 g/mol, XLogP of 2.25, 19 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide is sourced from PubChem (CID 77147260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).