4-amino-2-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-oxobutanoic acid

C20H26N6O6 — CID 18491436

About 4-amino-2-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-oxobutanoic acid

4-amino-2-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-oxobutanoic acid (PubChem CID 18491436) has the molecular formula C20H26N6O6 and a molecular weight of 446.46 g/mol. Its IUPAC name is 4-amino-2-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-oxobutanoic acid
• PubChem CID: 18491436
• Molecular Formula: C20H26N6O6
• Molecular Weight: 446.46 g/mol
• Exact Mass: 446.19
• IUPAC Name: 4-amino-2-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-oxobutanoic acid
• SMILES: CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CN)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C20H26N6O6/c1-10(18(29)26-15(20(31)32)7-16(22)27)24-19(30)14(25-17(28)8-21)6-11-9-23-13-5-3-2-4-12(11)13/h2-5,9-10,14-15,23H,6-8,21H2,1H3,(H2,22,27)(H,24,30)(H,25,28)(H,26,29)(H,31,32)
• InChIKey: PACMCVBIQZACKF-UHFFFAOYSA-N
• XLogP: -1.90
• TPSA: 209.50 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.46
LogP ≤ 5	-1.90
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-oxobutanoic acid (CID 18491436) is 4-amino-2-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-oxobutanoic acid.

What is the SMILES notation for 4-amino-2-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-oxobutanoic acid?

The canonical SMILES for 4-amino-2-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-oxobutanoic acid is CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CN)C(=O)NC(CC(N)=O)C(=O)O.

What is the InChIKey of 4-amino-2-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-oxobutanoic acid?

The InChIKey is PACMCVBIQZACKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O6/c1-10(18(29)26-15(20(31)32)7-16(22)27)24-19(30)14(25-17(28)8-21)6-11-9-23-13-5-3-2-4-12(11)13/h2-5,9-10,14-15,23H,6-8,21H2,1H3,(H2,22,27)(H,24,30)(H,25,28)(H,26,29)(H,31,32).

What are the key properties of 4-amino-2-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-oxobutanoic acid?

4-amino-2-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-oxobutanoic acid has a molecular weight of 446.46 g/mol, XLogP of -1.90, 11 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 18491436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).