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

C19H26N8O7 — CID 18495534

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

4-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid (PubChem CID 18495534) has the molecular formula C19H26N8O7 and a molecular weight of 478.47 g/mol. Its IUPAC name is 4-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid
• PubChem CID: 18495534
• Molecular Formula: C19H26N8O7
• Molecular Weight: 478.47 g/mol
• Exact Mass: 478.19
• IUPAC Name: 4-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid
• SMILES: NC(Cc1cnc[nH]1)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C19H26N8O7/c20-12(3-10-5-21-8-24-10)17(31)23-7-15(28)26-13(1-2-16(29)30)18(32)27-14(19(33)34)4-11-6-22-9-25-11/h5-6,8-9,12-14H,1-4,7,20H2,(H,21,24)(H,22,25)(H,23,31)(H,26,28)(H,27,32)(H,29,30)(H,33,34)
• InChIKey: UXCXPFGJNZSSMS-UHFFFAOYSA-N
• XLogP: -2.72
• TPSA: 245.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.47
LogP ≤ 5	-2.72
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid (CID 18495534) is 4-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is UXCXPFGJNZSSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N8O7/c20-12(3-10-5-21-8-24-10)17(31)23-7-15(28)26-13(1-2-16(29)30)18(32)27-14(19(33)34)4-11-6-22-9-25-11/h5-6,8-9,12-14H,1-4,7,20H2,(H,21,24)(H,22,25)(H,23,31)(H,26,28)(H,27,32)(H,29,30)(H,33,34).

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

4-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid has a molecular weight of 478.47 g/mol, XLogP of -2.72, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18495534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).