4-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid

C21H35N7O7S — CID 18303747

About 4-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid

4-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid (PubChem CID 18303747) has the molecular formula C21H35N7O7S and a molecular weight of 529.62 g/mol. Its IUPAC name is 4-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid
• PubChem CID: 18303747
• Molecular Formula: C21H35N7O7S
• Molecular Weight: 529.62 g/mol
• Exact Mass: 529.23
• IUPAC Name: 4-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid
• SMILES: CSCCC(NC(=O)C(CC(=O)O)NC(=O)C(N)CCCCN)C(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C21H35N7O7S/c1-36-7-5-14(19(32)28-16(21(34)35)8-12-10-24-11-25-12)26-20(33)15(9-17(29)30)27-18(31)13(23)4-2-3-6-22/h10-11,13-16H,2-9,22-23H2,1H3,(H,24,25)(H,26,33)(H,27,31)(H,28,32)(H,29,30)(H,34,35)
• InChIKey: BFZOCYVWACETJN-UHFFFAOYSA-N
• XLogP: -1.82
• TPSA: 242.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.62
LogP ≤ 5	-1.82
H-Bond Donors ≤ 5	8
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-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid?

The IUPAC name of 4-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid (CID 18303747) is 4-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid.

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

The canonical SMILES for 4-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid is CSCCC(NC(=O)C(CC(=O)O)NC(=O)C(N)CCCCN)C(=O)NC(Cc1cnc[nH]1)C(=O)O.

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

The InChIKey is BFZOCYVWACETJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N7O7S/c1-36-7-5-14(19(32)28-16(21(34)35)8-12-10-24-11-25-12)26-20(33)15(9-17(29)30)27-18(31)13(23)4-2-3-6-22/h10-11,13-16H,2-9,22-23H2,1H3,(H,24,25)(H,26,33)(H,27,31)(H,28,32)(H,29,30)(H,34,35).

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

4-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid has a molecular weight of 529.62 g/mol, XLogP of -1.82, 18 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 18303747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).