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

C25H36N8O7 — CID 18305529

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

2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 18305529) has the molecular formula C25H36N8O7 and a molecular weight of 560.61 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 18305529
• Molecular Formula: C25H36N8O7
• Molecular Weight: 560.61 g/mol
• Exact Mass: 560.27
• IUPAC Name: 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: NCCCCC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C25H36N8O7/c26-8-2-1-3-17(27)22(36)31-18(10-15-12-29-13-30-15)23(37)32-19(11-21(28)35)24(38)33-20(25(39)40)9-14-4-6-16(34)7-5-14/h4-7,12-13,17-20,34H,1-3,8-11,26-27H2,(H2,28,35)(H,29,30)(H,31,36)(H,32,37)(H,33,38)(H,39,40)
• InChIKey: XRPHMIDCQDZJSI-UHFFFAOYSA-N
• XLogP: -2.23
• TPSA: 268.64 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	560.61
LogP ≤ 5	-2.23
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 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 18305529) is 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

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

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

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

The InChIKey is XRPHMIDCQDZJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N8O7/c26-8-2-1-3-17(27)22(36)31-18(10-15-12-29-13-30-15)23(37)32-19(11-21(28)35)24(38)33-20(25(39)40)9-14-4-6-16(34)7-5-14/h4-7,12-13,17-20,34H,1-3,8-11,26-27H2,(H2,28,35)(H,29,30)(H,31,36)(H,32,37)(H,33,38)(H,39,40).

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

2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 560.61 g/mol, XLogP of -2.23, 17 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 18305529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).