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

C19H28N6O9 — CID 18265728

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

4-amino-5-[[1-[[4-carboxy-1-(1-carboxyethylamino)-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18265728) has the molecular formula C19H28N6O9 and a molecular weight of 484.47 g/mol. Its IUPAC name is 4-amino-5-[[1-[[4-carboxy-1-(1-carboxyethylamino)-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-amino-5-[[1-[[4-carboxy-1-(1-carboxyethylamino)-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 18265728
• Molecular Formula: C19H28N6O9
• Molecular Weight: 484.47 g/mol
• Exact Mass: 484.19
• IUPAC Name: 4-amino-5-[[1-[[4-carboxy-1-(1-carboxyethylamino)-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(NC(=O)C(CCC(=O)O)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CCC(=O)O)C(=O)O
• InChI: InChI=1S/C19H28N6O9/c1-9(19(33)34)23-17(31)12(3-5-15(28)29)24-18(32)13(6-10-7-21-8-22-10)25-16(30)11(20)2-4-14(26)27/h7-9,11-13H,2-6,20H2,1H3,(H,21,22)(H,23,31)(H,24,32)(H,25,30)(H,26,27)(H,28,29)(H,33,34)
• InChIKey: SZGZBAQLTIDKKI-UHFFFAOYSA-N
• XLogP: -2.43
• TPSA: 253.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.47
LogP ≤ 5	-2.43
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-amino-5-[[1-[[4-carboxy-1-(1-carboxyethylamino)-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 18265728) is 4-amino-5-[[1-[[4-carboxy-1-(1-carboxyethylamino)-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is SZGZBAQLTIDKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O9/c1-9(19(33)34)23-17(31)12(3-5-15(28)29)24-18(32)13(6-10-7-21-8-22-10)25-16(30)11(20)2-4-14(26)27/h7-9,11-13H,2-6,20H2,1H3,(H,21,22)(H,23,31)(H,24,32)(H,25,30)(H,26,27)(H,28,29)(H,33,34).

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

4-amino-5-[[1-[[4-carboxy-1-(1-carboxyethylamino)-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 484.47 g/mol, XLogP of -2.43, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[[1-[[4-carboxy-1-(1-carboxyethylamino)-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18265728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).