5-amino-2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid

C25H36N6O6 — CID 18500948

About 5-amino-2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 18500948) has the molecular formula C25H36N6O6 and a molecular weight of 516.60 g/mol. Its IUPAC name is 5-amino-2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 18500948
• Molecular Formula: C25H36N6O6
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.27
• IUPAC Name: 5-amino-2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(N)=O)C(=O)O
• InChI: InChI=1S/C25H36N6O6/c1-4-13(2)21(27)24(35)29-14(3)22(33)31-19(11-15-12-28-17-8-6-5-7-16(15)17)23(34)30-18(25(36)37)9-10-20(26)32/h5-8,12-14,18-19,21,28H,4,9-11,27H2,1-3H3,(H2,26,32)(H,29,35)(H,30,34)(H,31,33)(H,36,37)
• InChIKey: JAXXYQDQCPJJRD-UHFFFAOYSA-N
• XLogP: -0.09
• TPSA: 209.50 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	-0.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid (CID 18500948) is 5-amino-2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-amino-2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-amino-2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid is CCC(C)C(N)C(=O)NC(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(N)=O)C(=O)O.

What is the InChIKey of 5-amino-2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid?

The InChIKey is JAXXYQDQCPJJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O6/c1-4-13(2)21(27)24(35)29-14(3)22(33)31-19(11-15-12-28-17-8-6-5-7-16(15)17)23(34)30-18(25(36)37)9-10-20(26)32/h5-8,12-14,18-19,21,28H,4,9-11,27H2,1-3H3,(H2,26,32)(H,29,35)(H,30,34)(H,31,33)(H,36,37).

What are the key properties of 5-amino-2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid?

5-amino-2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 516.60 g/mol, XLogP of -0.09, 14 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18500948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).