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

C20H28N8O8 — CID 18494801

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

4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18494801) has the molecular formula C20H28N8O8 and a molecular weight of 508.49 g/mol. Its IUPAC name is 4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 18494801
• Molecular Formula: C20H28N8O8
• Molecular Weight: 508.49 g/mol
• Exact Mass: 508.20
• IUPAC Name: 4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: NC(Cc1cnc[nH]1)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C20H28N8O8/c21-12(3-10-5-22-8-24-10)17(32)26-13(1-2-16(30)31)18(33)27-14(4-11-6-23-9-25-11)19(34)28-15(7-29)20(35)36/h5-6,8-9,12-15,29H,1-4,7,21H2,(H,22,24)(H,23,25)(H,26,32)(H,27,33)(H,28,34)(H,30,31)(H,35,36)
• InChIKey: AVVQXQDIQWYCEN-UHFFFAOYSA-N
• XLogP: -3.36
• TPSA: 265.51 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.49
LogP ≤ 5	-3.36
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 18494801) is 4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is AVVQXQDIQWYCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N8O8/c21-12(3-10-5-22-8-24-10)17(32)26-13(1-2-16(30)31)18(33)27-14(4-11-6-23-9-25-11)19(34)28-15(7-29)20(35)36/h5-6,8-9,12-15,29H,1-4,7,21H2,(H,22,24)(H,23,25)(H,26,32)(H,27,33)(H,28,34)(H,30,31)(H,35,36).

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

4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 508.49 g/mol, XLogP of -3.36, 15 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18494801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).