5-amino-2-[[4-amino-2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-5-oxopentanoic acid

C23H31N7O7 — CID 19942098

About 5-amino-2-[[4-amino-2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[4-amino-2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-5-oxopentanoic acid (PubChem CID 19942098) has the molecular formula C23H31N7O7 and a molecular weight of 517.54 g/mol. Its IUPAC name is 5-amino-2-[[4-amino-2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[4-amino-2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 19942098
• Molecular Formula: C23H31N7O7
• Molecular Weight: 517.54 g/mol
• Exact Mass: 517.23
• IUPAC Name: 5-amino-2-[[4-amino-2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)O
• InChI: InChI=1S/C23H31N7O7/c1-11(28-21(34)14(24)8-12-10-27-15-5-3-2-4-13(12)15)20(33)30-17(9-19(26)32)22(35)29-16(23(36)37)6-7-18(25)31/h2-5,10-11,14,16-17,27H,6-9,24H2,1H3,(H2,25,31)(H2,26,32)(H,28,34)(H,29,35)(H,30,33)(H,36,37)
• InChIKey: PKPBZLAAYCJBDG-UHFFFAOYSA-N
• XLogP: -2.26
• TPSA: 252.59 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.54
LogP ≤ 5	-2.26
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[4-amino-2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[[4-amino-2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-5-oxopentanoic acid (CID 19942098) is 5-amino-2-[[4-amino-2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-amino-2-[[4-amino-2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-amino-2-[[4-amino-2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-5-oxopentanoic acid is CC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)O.

What is the InChIKey of 5-amino-2-[[4-amino-2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-5-oxopentanoic acid?

The InChIKey is PKPBZLAAYCJBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O7/c1-11(28-21(34)14(24)8-12-10-27-15-5-3-2-4-13(12)15)20(33)30-17(9-19(26)32)22(35)29-16(23(36)37)6-7-18(25)31/h2-5,10-11,14,16-17,27H,6-9,24H2,1H3,(H2,25,31)(H2,26,32)(H,28,34)(H,29,35)(H,30,33)(H,36,37).

What are the key properties of 5-amino-2-[[4-amino-2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-5-oxopentanoic acid?

5-amino-2-[[4-amino-2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 517.54 g/mol, XLogP of -2.26, 14 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[4-amino-2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 19942098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).