5-[[6-amino-1-[(1-carboxy-2-phenylethyl)amino]-1-oxohexan-2-yl]amino]-4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid

C26H37N7O7 — CID 18494859

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

5-[[6-amino-1-[(1-carboxy-2-phenylethyl)amino]-1-oxohexan-2-yl]amino]-4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 18494859) has the molecular formula C26H37N7O7 and a molecular weight of 559.62 g/mol. Its IUPAC name is 5-[[6-amino-1-[(1-carboxy-2-phenylethyl)amino]-1-oxohexan-2-yl]amino]-4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[6-amino-1-[(1-carboxy-2-phenylethyl)amino]-1-oxohexan-2-yl]amino]-4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 18494859
• Molecular Formula: C26H37N7O7
• Molecular Weight: 559.62 g/mol
• Exact Mass: 559.28
• IUPAC Name: 5-[[6-amino-1-[(1-carboxy-2-phenylethyl)amino]-1-oxohexan-2-yl]amino]-4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid
• SMILES: NCCCCC(NC(=O)C(CCC(=O)O)NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C26H37N7O7/c27-11-5-4-8-19(24(37)33-21(26(39)40)12-16-6-2-1-3-7-16)32-25(38)20(9-10-22(34)35)31-23(36)18(28)13-17-14-29-15-30-17/h1-3,6-7,14-15,18-21H,4-5,8-13,27-28H2,(H,29,30)(H,31,36)(H,32,38)(H,33,37)(H,34,35)(H,39,40)
• InChIKey: KKLDAWGZKHATSQ-UHFFFAOYSA-N
• XLogP: -0.94
• TPSA: 242.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.62
LogP ≤ 5	-0.94
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 5-[[6-amino-1-[(1-carboxy-2-phenylethyl)amino]-1-oxohexan-2-yl]amino]-4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[6-amino-1-[(1-carboxy-2-phenylethyl)amino]-1-oxohexan-2-yl]amino]-4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid (CID 18494859) is 5-[[6-amino-1-[(1-carboxy-2-phenylethyl)amino]-1-oxohexan-2-yl]amino]-4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is KKLDAWGZKHATSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N7O7/c27-11-5-4-8-19(24(37)33-21(26(39)40)12-16-6-2-1-3-7-16)32-25(38)20(9-10-22(34)35)31-23(36)18(28)13-17-14-29-15-30-17/h1-3,6-7,14-15,18-21H,4-5,8-13,27-28H2,(H,29,30)(H,31,36)(H,32,38)(H,33,37)(H,34,35)(H,39,40).

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

5-[[6-amino-1-[(1-carboxy-2-phenylethyl)amino]-1-oxohexan-2-yl]amino]-4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 559.62 g/mol, XLogP of -0.94, 18 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-amino-1-[(1-carboxy-2-phenylethyl)amino]-1-oxohexan-2-yl]amino]-4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18494859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).