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

C18H26N6O9 — CID 18265735

About 4-amino-5-[[1-[[4-carboxy-1-(carboxymethylamino)-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-(carboxymethylamino)-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18265735) has the molecular formula C18H26N6O9 and a molecular weight of 470.44 g/mol. Its IUPAC name is 4-amino-5-[[1-[[4-carboxy-1-(carboxymethylamino)-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-(carboxymethylamino)-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 18265735
• Molecular Formula: C18H26N6O9
• Molecular Weight: 470.44 g/mol
• Exact Mass: 470.18
• IUPAC Name: 4-amino-5-[[1-[[4-carboxy-1-(carboxymethylamino)-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: NC(CCC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)O
• InChI: InChI=1S/C18H26N6O9/c19-10(1-3-13(25)26)16(31)24-12(5-9-6-20-8-22-9)18(33)23-11(2-4-14(27)28)17(32)21-7-15(29)30/h6,8,10-12H,1-5,7,19H2,(H,20,22)(H,21,32)(H,23,33)(H,24,31)(H,25,26)(H,27,28)(H,29,30)
• InChIKey: WBCMDETVXUNWPW-UHFFFAOYSA-N
• XLogP: -2.82
• TPSA: 253.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.44
LogP ≤ 5	-2.82
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-(carboxymethylamino)-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-(carboxymethylamino)-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 18265735) is 4-amino-5-[[1-[[4-carboxy-1-(carboxymethylamino)-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-(carboxymethylamino)-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-(carboxymethylamino)-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is NC(CCC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)O.

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

The InChIKey is WBCMDETVXUNWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O9/c19-10(1-3-13(25)26)16(31)24-12(5-9-6-20-8-22-9)18(33)23-11(2-4-14(27)28)17(32)21-7-15(29)30/h6,8,10-12H,1-5,7,19H2,(H,20,22)(H,21,32)(H,23,33)(H,24,31)(H,25,26)(H,27,28)(H,29,30).

What are the key properties of 4-amino-5-[[1-[[4-carboxy-1-(carboxymethylamino)-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-(carboxymethylamino)-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 470.44 g/mol, XLogP of -2.82, 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-(carboxymethylamino)-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18265735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).