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

C16H24N6O8 — CID 18265783

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

4-amino-5-[[1-[[2-[(1-carboxy-2-hydroxyethyl)amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18265783) has the molecular formula C16H24N6O8 and a molecular weight of 428.40 g/mol. Its IUPAC name is 4-amino-5-[[1-[[2-[(1-carboxy-2-hydroxyethyl)amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-amino-5-[[1-[[2-[(1-carboxy-2-hydroxyethyl)amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 18265783
• Molecular Formula: C16H24N6O8
• Molecular Weight: 428.40 g/mol
• Exact Mass: 428.17
• IUPAC Name: 4-amino-5-[[1-[[2-[(1-carboxy-2-hydroxyethyl)amino]-2-oxoethyl]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)NCC(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C16H24N6O8/c17-9(1-2-13(25)26)14(27)22-10(3-8-4-18-7-20-8)15(28)19-5-12(24)21-11(6-23)16(29)30/h4,7,9-11,23H,1-3,5-6,17H2,(H,18,20)(H,19,28)(H,21,24)(H,22,27)(H,25,26)(H,29,30)
• InChIKey: NQSJNSYSAFNEMZ-UHFFFAOYSA-N
• XLogP: -3.69
• TPSA: 236.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.40
LogP ≤ 5	-3.69
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-amino-5-[[1-[[2-[(1-carboxy-2-hydroxyethyl)amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 18265783) is 4-amino-5-[[1-[[2-[(1-carboxy-2-hydroxyethyl)amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for 4-amino-5-[[1-[[2-[(1-carboxy-2-hydroxyethyl)amino]-2-oxoethyl]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)NCC(=O)NC(CO)C(=O)O.

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

The InChIKey is NQSJNSYSAFNEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O8/c17-9(1-2-13(25)26)14(27)22-10(3-8-4-18-7-20-8)15(28)19-5-12(24)21-11(6-23)16(29)30/h4,7,9-11,23H,1-3,5-6,17H2,(H,18,20)(H,19,28)(H,21,24)(H,22,27)(H,25,26)(H,29,30).

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

4-amino-5-[[1-[[2-[(1-carboxy-2-hydroxyethyl)amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 428.40 g/mol, XLogP of -3.69, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[[1-[[2-[(1-carboxy-2-hydroxyethyl)amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18265783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).