2-[[2-[[2-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C42H56N8O9 — CID 21155752

About 2-[[2-[[2-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[2-[[2-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 21155752) has the molecular formula C42H56N8O9 and a molecular weight of 816.96 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 21155752
• Molecular Formula: C42H56N8O9
• Molecular Weight: 816.96 g/mol
• Exact Mass: 816.42
• IUPAC Name: 2-[[2-[[2-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: CC(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)O)C(C)C
• InChI: InChI=1S/C42H56N8O9/c1-24(2)18-31(39(55)49-36(25(3)4)41(57)48-34(42(58)59)20-28-13-15-30(52)16-14-28)45-38(54)33(21-29-22-43-23-44-29)46-37(53)32(19-27-10-7-6-8-11-27)47-40(56)35-12-9-17-50(35)26(5)51/h6-8,10-11,13-16,22-25,31-36,52H,9,12,17-21H2,1-5H3,(H,43,44)(H,45,54)(H,46,53)(H,47,56)(H,48,57)(H,49,55)(H,58,59)
• InChIKey: OPTXGVMCPPAKTD-UHFFFAOYSA-N
• XLogP: 1.36
• TPSA: 252.02 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.96
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 21155752) is 2-[[2-[[2-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for 2-[[2-[[2-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CC(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)O)C(C)C.

What is the InChIKey of 2-[[2-[[2-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is OPTXGVMCPPAKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56N8O9/c1-24(2)18-31(39(55)49-36(25(3)4)41(57)48-34(42(58)59)20-28-13-15-30(52)16-14-28)45-38(54)33(21-29-22-43-23-44-29)46-37(53)32(19-27-10-7-6-8-11-27)47-40(56)35-12-9-17-50(35)26(5)51/h6-8,10-11,13-16,22-25,31-36,52H,9,12,17-21H2,1-5H3,(H,43,44)(H,45,54)(H,46,53)(H,47,56)(H,48,57)(H,49,55)(H,58,59).

What are the key properties of 2-[[2-[[2-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

2-[[2-[[2-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 816.96 g/mol, XLogP of 1.36, 20 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 21155752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).