1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]-2-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxylic acid

C26H43N7O7 — CID 174801849

About 1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]-2-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxylic acid

1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]-2-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxylic acid (PubChem CID 174801849) has the molecular formula C26H43N7O7 and a molecular weight of 565.67 g/mol. Its IUPAC name is 1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]-2-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]-2-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxylic acid
• PubChem CID: 174801849
• Molecular Formula: C26H43N7O7
• Molecular Weight: 565.67 g/mol
• Exact Mass: 565.32
• IUPAC Name: 1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]-2-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxylic acid
• SMILES: CC(C)CC(N)C(=O)N(C(=O)C(N)Cc1cnc[nH]1)C(C(=O)N1CCCC1(C(=O)O)C(=O)C(N)C(C)C)C(C)O
• InChI: InChI=1S/C26H43N7O7/c1-13(2)9-17(27)22(36)33(23(37)18(28)10-16-11-30-12-31-16)20(15(5)34)24(38)32-8-6-7-26(32,25(39)40)21(35)19(29)14(3)4/h11-15,17-20,34H,6-10,27-29H2,1-5H3,(H,30,31)(H,39,40)
• InChIKey: TXHAAWFPLZCNOK-UHFFFAOYSA-N
• XLogP: -1.24
• TPSA: 239.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.67
LogP ≤ 5	-1.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]-2-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]-2-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxylic acid (CID 174801849) is 1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]-2-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]-2-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]-2-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxylic acid is CC(C)CC(N)C(=O)N(C(=O)C(N)Cc1cnc[nH]1)C(C(=O)N1CCCC1(C(=O)O)C(=O)C(N)C(C)C)C(C)O.

What is the InChIKey of 1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]-2-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxylic acid?

The InChIKey is TXHAAWFPLZCNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N7O7/c1-13(2)9-17(27)22(36)33(23(37)18(28)10-16-11-30-12-31-16)20(15(5)34)24(38)32-8-6-7-26(32,25(39)40)21(35)19(29)14(3)4/h11-15,17-20,34H,6-10,27-29H2,1-5H3,(H,30,31)(H,39,40).

What are the key properties of 1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]-2-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxylic acid?

1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]-2-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 565.67 g/mol, XLogP of -1.24, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]-2-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 174801849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).