5-[[2-[[2-amino-4-[3-(decanoylamino)propylamino]butanoyl]amino]-3-(6-methyl-1H-indol-3-yl)propanoyl]amino]-2-(4-carboxybutanoylamino)pentanoic acid

C39H63N7O8 — CID 123762487

About 5-[[2-[[2-amino-4-[3-(decanoylamino)propylamino]butanoyl]amino]-3-(6-methyl-1H-indol-3-yl)propanoyl]amino]-2-(4-carboxybutanoylamino)pentanoic acid

5-[[2-[[2-amino-4-[3-(decanoylamino)propylamino]butanoyl]amino]-3-(6-methyl-1H-indol-3-yl)propanoyl]amino]-2-(4-carboxybutanoylamino)pentanoic acid (PubChem CID 123762487) has the molecular formula C39H63N7O8 and a molecular weight of 757.97 g/mol. Its IUPAC name is 5-[[2-[[2-amino-4-[3-(decanoylamino)propylamino]butanoyl]amino]-3-(6-methyl-1H-indol-3-yl)propanoyl]amino]-2-(4-carboxybutanoylamino)pentanoic acid.

Molecular Properties

• Compound Name: 5-[[2-[[2-amino-4-[3-(decanoylamino)propylamino]butanoyl]amino]-3-(6-methyl-1H-indol-3-yl)propanoyl]amino]-2-(4-carboxybutanoylamino)pentanoic acid
• PubChem CID: 123762487
• Molecular Formula: C39H63N7O8
• Molecular Weight: 757.97 g/mol
• Exact Mass: 757.47
• IUPAC Name: 5-[[2-[[2-amino-4-[3-(decanoylamino)propylamino]butanoyl]amino]-3-(6-methyl-1H-indol-3-yl)propanoyl]amino]-2-(4-carboxybutanoylamino)pentanoic acid
• SMILES: CCCCCCCCCC(=O)NCCCNCCC(N)C(=O)NC(Cc1c[nH]c2cc(C)ccc12)C(=O)NCCCC(NC(=O)CCCC(=O)O)C(=O)O
• InChI: InChI=1S/C39H63N7O8/c1-3-4-5-6-7-8-9-14-34(47)42-22-12-20-41-23-19-30(40)37(51)46-33(25-28-26-44-32-24-27(2)17-18-29(28)32)38(52)43-21-11-13-31(39(53)54)45-35(48)15-10-16-36(49)50/h17-18,24,26,30-31,33,41,44H,3-16,19-23,25,40H2,1-2H3,(H,42,47)(H,43,52)(H,45,48)(H,46,51)(H,49,50)(H,53,54)
• InChIKey: RIFUWQCTGQBTOS-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 244.84 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 30
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.97
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[[2-amino-4-[3-(decanoylamino)propylamino]butanoyl]amino]-3-(6-methyl-1H-indol-3-yl)propanoyl]amino]-2-(4-carboxybutanoylamino)pentanoic acid?

The IUPAC name of 5-[[2-[[2-amino-4-[3-(decanoylamino)propylamino]butanoyl]amino]-3-(6-methyl-1H-indol-3-yl)propanoyl]amino]-2-(4-carboxybutanoylamino)pentanoic acid (CID 123762487) is 5-[[2-[[2-amino-4-[3-(decanoylamino)propylamino]butanoyl]amino]-3-(6-methyl-1H-indol-3-yl)propanoyl]amino]-2-(4-carboxybutanoylamino)pentanoic acid.

What is the SMILES notation for 5-[[2-[[2-amino-4-[3-(decanoylamino)propylamino]butanoyl]amino]-3-(6-methyl-1H-indol-3-yl)propanoyl]amino]-2-(4-carboxybutanoylamino)pentanoic acid?

The canonical SMILES for 5-[[2-[[2-amino-4-[3-(decanoylamino)propylamino]butanoyl]amino]-3-(6-methyl-1H-indol-3-yl)propanoyl]amino]-2-(4-carboxybutanoylamino)pentanoic acid is CCCCCCCCCC(=O)NCCCNCCC(N)C(=O)NC(Cc1c[nH]c2cc(C)ccc12)C(=O)NCCCC(NC(=O)CCCC(=O)O)C(=O)O.

What is the InChIKey of 5-[[2-[[2-amino-4-[3-(decanoylamino)propylamino]butanoyl]amino]-3-(6-methyl-1H-indol-3-yl)propanoyl]amino]-2-(4-carboxybutanoylamino)pentanoic acid?

The InChIKey is RIFUWQCTGQBTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H63N7O8/c1-3-4-5-6-7-8-9-14-34(47)42-22-12-20-41-23-19-30(40)37(51)46-33(25-28-26-44-32-24-27(2)17-18-29(28)32)38(52)43-21-11-13-31(39(53)54)45-35(48)15-10-16-36(49)50/h17-18,24,26,30-31,33,41,44H,3-16,19-23,25,40H2,1-2H3,(H,42,47)(H,43,52)(H,45,48)(H,46,51)(H,49,50)(H,53,54).

What are the key properties of 5-[[2-[[2-amino-4-[3-(decanoylamino)propylamino]butanoyl]amino]-3-(6-methyl-1H-indol-3-yl)propanoyl]amino]-2-(4-carboxybutanoylamino)pentanoic acid?

5-[[2-[[2-amino-4-[3-(decanoylamino)propylamino]butanoyl]amino]-3-(6-methyl-1H-indol-3-yl)propanoyl]amino]-2-(4-carboxybutanoylamino)pentanoic acid has a molecular weight of 757.97 g/mol, XLogP of 3.18, 30 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[[2-amino-4-[3-(decanoylamino)propylamino]butanoyl]amino]-3-(6-methyl-1H-indol-3-yl)propanoyl]amino]-2-(4-carboxybutanoylamino)pentanoic acid is sourced from PubChem (CID 123762487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).