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

C25H35N7O7 — CID 18305544

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

4-[(1-carboxy-2-phenylethyl)amino]-3-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid (PubChem CID 18305544) has the molecular formula C25H35N7O7 and a molecular weight of 545.60 g/mol. Its IUPAC name is 4-[(1-carboxy-2-phenylethyl)amino]-3-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[(1-carboxy-2-phenylethyl)amino]-3-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 18305544
• Molecular Formula: C25H35N7O7
• Molecular Weight: 545.60 g/mol
• Exact Mass: 545.26
• IUPAC Name: 4-[(1-carboxy-2-phenylethyl)amino]-3-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid
• SMILES: NCCCCC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C25H35N7O7/c26-9-5-4-8-17(27)22(35)30-18(11-16-13-28-14-29-16)23(36)31-19(12-21(33)34)24(37)32-20(25(38)39)10-15-6-2-1-3-7-15/h1-3,6-7,13-14,17-20H,4-5,8-12,26-27H2,(H,28,29)(H,30,35)(H,31,36)(H,32,37)(H,33,34)(H,38,39)
• InChIKey: KFPIOLYAPYMLIJ-UHFFFAOYSA-N
• XLogP: -1.34
• TPSA: 242.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.60
LogP ≤ 5	-1.34
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 4-[(1-carboxy-2-phenylethyl)amino]-3-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid (CID 18305544) is 4-[(1-carboxy-2-phenylethyl)amino]-3-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid.

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

The canonical SMILES for 4-[(1-carboxy-2-phenylethyl)amino]-3-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid is NCCCCC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O.

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

The InChIKey is KFPIOLYAPYMLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O7/c26-9-5-4-8-17(27)22(35)30-18(11-16-13-28-14-29-16)23(36)31-19(12-21(33)34)24(37)32-20(25(38)39)10-15-6-2-1-3-7-15/h1-3,6-7,13-14,17-20H,4-5,8-12,26-27H2,(H,28,29)(H,30,35)(H,31,36)(H,32,37)(H,33,34)(H,38,39).

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

4-[(1-carboxy-2-phenylethyl)amino]-3-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 545.60 g/mol, XLogP of -1.34, 17 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1-carboxy-2-phenylethyl)amino]-3-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18305544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).