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

C19H31N7O7S — CID 18255911

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

4-[[6-amino-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxohexan-2-yl]amino]-3-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoic acid (PubChem CID 18255911) has the molecular formula C19H31N7O7S and a molecular weight of 501.57 g/mol. Its IUPAC name is 4-[[6-amino-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxohexan-2-yl]amino]-3-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[6-amino-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxohexan-2-yl]amino]-3-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoic acid
• PubChem CID: 18255911
• Molecular Formula: C19H31N7O7S
• Molecular Weight: 501.57 g/mol
• Exact Mass: 501.20
• IUPAC Name: 4-[[6-amino-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxohexan-2-yl]amino]-3-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoic acid
• SMILES: NCCCCC(NC(=O)C(CC(=O)O)NC(=O)C(N)CS)C(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C19H31N7O7S/c20-4-2-1-3-12(17(30)26-14(19(32)33)5-10-7-22-9-23-10)24-18(31)13(6-15(27)28)25-16(29)11(21)8-34/h7,9,11-14,34H,1-6,8,20-21H2,(H,22,23)(H,24,31)(H,25,29)(H,26,30)(H,27,28)(H,32,33)
• InChIKey: GKLJHHNOZGWLBZ-UHFFFAOYSA-N
• XLogP: -2.65
• TPSA: 242.62 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.57
LogP ≤ 5	-2.65
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[[6-amino-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxohexan-2-yl]amino]-3-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoic acid (CID 18255911) is 4-[[6-amino-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxohexan-2-yl]amino]-3-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoic acid.

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

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

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

The InChIKey is GKLJHHNOZGWLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N7O7S/c20-4-2-1-3-12(17(30)26-14(19(32)33)5-10-7-22-9-23-10)24-18(31)13(6-15(27)28)25-16(29)11(21)8-34/h7,9,11-14,34H,1-6,8,20-21H2,(H,22,23)(H,24,31)(H,25,29)(H,26,30)(H,27,28)(H,32,33).

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

4-[[6-amino-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxohexan-2-yl]amino]-3-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoic acid has a molecular weight of 501.57 g/mol, XLogP of -2.65, 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-(1H-imidazol-5-yl)ethyl]amino]-1-oxohexan-2-yl]amino]-3-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 18255911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).