4-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid

C19H31N7O8 — CID 18494064

About 4-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid

4-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid (PubChem CID 18494064) has the molecular formula C19H31N7O8 and a molecular weight of 485.50 g/mol. Its IUPAC name is 4-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 18494064
• Molecular Formula: C19H31N7O8
• Molecular Weight: 485.50 g/mol
• Exact Mass: 485.22
• IUPAC Name: 4-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid
• SMILES: NCCCCC(NC(=O)C(CC(=O)O)NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C19H31N7O8/c20-4-2-1-3-12(17(31)26-14(8-27)19(33)34)24-18(32)13(6-15(28)29)25-16(30)11(21)5-10-7-22-9-23-10/h7,9,11-14,27H,1-6,8,20-21H2,(H,22,23)(H,24,32)(H,25,30)(H,26,31)(H,28,29)(H,33,34)
• InChIKey: JBJAUMMQUBEPGZ-UHFFFAOYSA-N
• XLogP: -3.59
• TPSA: 262.85 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.50
LogP ≤ 5	-3.59
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid (CID 18494064) is 4-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid is NCCCCC(NC(=O)C(CC(=O)O)NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CO)C(=O)O.

What is the InChIKey of 4-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid?

The InChIKey is JBJAUMMQUBEPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N7O8/c20-4-2-1-3-12(17(31)26-14(8-27)19(33)34)24-18(32)13(6-15(28)29)25-16(30)11(21)5-10-7-22-9-23-10/h7,9,11-14,27H,1-6,8,20-21H2,(H,22,23)(H,24,32)(H,25,30)(H,26,31)(H,28,29)(H,33,34).

What are the key properties of 4-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid?

4-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 485.50 g/mol, XLogP of -3.59, 16 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18494064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).