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

C30H35N7O6 — CID 19942189

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

2-[[5-amino-2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 19942189) has the molecular formula C30H35N7O6 and a molecular weight of 589.65 g/mol. Its IUPAC name is 2-[[5-amino-2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 19942189
• Molecular Formula: C30H35N7O6
• Molecular Weight: 589.65 g/mol
• Exact Mass: 589.26
• IUPAC Name: 2-[[5-amino-2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C30H35N7O6/c1-16(35-28(40)21(31)12-17-14-33-22-8-4-2-6-19(17)22)27(39)36-24(10-11-26(32)38)29(41)37-25(30(42)43)13-18-15-34-23-9-5-3-7-20(18)23/h2-9,14-16,21,24-25,33-34H,10-13,31H2,1H3,(H2,32,38)(H,35,40)(H,36,39)(H,37,41)(H,42,43)
• InChIKey: FHHVCUGGUDMLNI-UHFFFAOYSA-N
• XLogP: 0.59
• TPSA: 225.29 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.65
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[5-amino-2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 19942189) is 2-[[5-amino-2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

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

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

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

The InChIKey is FHHVCUGGUDMLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O6/c1-16(35-28(40)21(31)12-17-14-33-22-8-4-2-6-19(17)22)27(39)36-24(10-11-26(32)38)29(41)37-25(30(42)43)13-18-15-34-23-9-5-3-7-20(18)23/h2-9,14-16,21,24-25,33-34H,10-13,31H2,1H3,(H2,32,38)(H,35,40)(H,36,39)(H,37,41)(H,42,43).

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

2-[[5-amino-2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 589.65 g/mol, XLogP of 0.59, 14 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 19942189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).