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

C25H35N7O8 — CID 18309510

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

4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid (PubChem CID 18309510) has the molecular formula C25H35N7O8 and a molecular weight of 561.60 g/mol. Its IUPAC name is 4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 18309510
• Molecular Formula: C25H35N7O8
• Molecular Weight: 561.60 g/mol
• Exact Mass: 561.25
• IUPAC Name: 4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
• SMILES: NCCCCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C25H35N7O8/c26-8-2-1-3-17(27)22(36)30-18(9-14-4-6-16(33)7-5-14)23(37)31-19(11-21(34)35)24(38)32-20(25(39)40)10-15-12-28-13-29-15/h4-7,12-13,17-20,33H,1-3,8-11,26-27H2,(H,28,29)(H,30,36)(H,31,37)(H,32,38)(H,34,35)(H,39,40)
• InChIKey: PNTSFBBCTLXKSZ-UHFFFAOYSA-N
• XLogP: -1.63
• TPSA: 262.85 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.60
LogP ≤ 5	-1.63
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-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid (CID 18309510) is 4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid.

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

The canonical SMILES for 4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid is NCCCCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)O.

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

The InChIKey is PNTSFBBCTLXKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O8/c26-8-2-1-3-17(27)22(36)30-18(9-14-4-6-16(33)7-5-14)23(37)31-19(11-21(34)35)24(38)32-20(25(39)40)10-15-12-28-13-29-15/h4-7,12-13,17-20,33H,1-3,8-11,26-27H2,(H,28,29)(H,30,36)(H,31,37)(H,32,38)(H,34,35)(H,39,40).

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

4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 561.60 g/mol, XLogP of -1.63, 17 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18309510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).