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

C26H36N6O6 — CID 18499999

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

1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18499999) has the molecular formula C26H36N6O6 and a molecular weight of 528.61 g/mol. Its IUPAC name is 1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 18499999
• Molecular Formula: C26H36N6O6
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.27
• IUPAC Name: 1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C26H36N6O6/c1-3-15(2)22(25(36)32-10-4-5-21(32)26(37)38)31-24(35)20(11-16-6-8-18(33)9-7-16)30-23(34)19(27)12-17-13-28-14-29-17/h6-9,13-15,19-22,33H,3-5,10-12,27H2,1-2H3,(H,28,29)(H,30,34)(H,31,35)(H,37,38)
• InChIKey: AMYUEWAQRRWBFB-UHFFFAOYSA-N
• XLogP: 0.32
• TPSA: 190.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid (CID 18499999) is 1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for 1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid is CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)O.

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

The InChIKey is AMYUEWAQRRWBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O6/c1-3-15(2)22(25(36)32-10-4-5-21(32)26(37)38)31-24(35)20(11-16-6-8-18(33)9-7-16)30-23(34)19(27)12-17-13-28-14-29-17/h6-9,13-15,19-22,33H,3-5,10-12,27H2,1-2H3,(H,28,29)(H,30,34)(H,31,35)(H,37,38).

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

1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 528.61 g/mol, XLogP of 0.32, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18499999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).