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

C25H31N7O7 — CID 18492747

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

4-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid (PubChem CID 18492747) has the molecular formula C25H31N7O7 and a molecular weight of 541.57 g/mol. Its IUPAC name is 4-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
• PubChem CID: 18492747
• Molecular Formula: C25H31N7O7
• Molecular Weight: 541.57 g/mol
• Exact Mass: 541.23
• IUPAC Name: 4-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
• SMILES: CC(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C25H31N7O7/c1-13(30-23(36)17(26)9-15-11-27-12-29-15)22(35)31-19(6-7-21(33)34)24(37)32-20(25(38)39)8-14-10-28-18-5-3-2-4-16(14)18/h2-5,10-13,17,19-20,28H,6-9,26H2,1H3,(H,27,29)(H,30,36)(H,31,35)(H,32,37)(H,33,34)(H,38,39)
• InChIKey: LNYIPNACXPQVDO-UHFFFAOYSA-N
• XLogP: -0.57
• TPSA: 232.39 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.57
LogP ≤ 5	-0.57
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid (CID 18492747) is 4-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for 4-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid is CC(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.

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

The InChIKey is LNYIPNACXPQVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O7/c1-13(30-23(36)17(26)9-15-11-27-12-29-15)22(35)31-19(6-7-21(33)34)24(37)32-20(25(38)39)8-14-10-28-18-5-3-2-4-16(14)18/h2-5,10-13,17,19-20,28H,6-9,26H2,1H3,(H,27,29)(H,30,36)(H,31,35)(H,32,37)(H,33,34)(H,38,39).

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

4-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid has a molecular weight of 541.57 g/mol, XLogP of -0.57, 14 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18492747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).