2-[[1-[2-[[2-[[2-[[(2-amino-3-methylbutanoyl)amino]methyl]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

C41H56N8O8 — CID 69176937

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

2-[[1-[2-[[2-[[2-[[(2-amino-3-methylbutanoyl)amino]methyl]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 69176937) has the molecular formula C41H56N8O8 and a molecular weight of 788.95 g/mol. Its IUPAC name is 2-[[1-[2-[[2-[[2-[[(2-amino-3-methylbutanoyl)amino]methyl]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[2-[[2-[[2-[[(2-amino-3-methylbutanoyl)amino]methyl]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
• PubChem CID: 69176937
• Molecular Formula: C41H56N8O8
• Molecular Weight: 788.95 g/mol
• Exact Mass: 788.42
• IUPAC Name: 2-[[1-[2-[[2-[[2-[[(2-amino-3-methylbutanoyl)amino]methyl]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
• SMILES: CCC(C)C(NC(=O)C(CNC(=O)C(N)C(C)C)Cc1ccc(O)cc1)C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C41H56N8O8/c1-5-25(4)35(48-36(51)28(18-27-13-15-30(50)16-14-27)21-44-38(53)34(42)24(2)3)39(54)46-31(20-29-22-43-23-45-29)40(55)49-17-9-12-33(49)37(52)47-32(41(56)57)19-26-10-7-6-8-11-26/h6-8,10-11,13-16,22-25,28,31-35,50H,5,9,12,17-21,42H2,1-4H3,(H,43,45)(H,44,53)(H,46,54)(H,47,52)(H,48,51)(H,56,57)
• InChIKey: IPUNAMAJBDSPMS-UHFFFAOYSA-N
• XLogP: 1.43
• TPSA: 248.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.95
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[1-[2-[[2-[[2-[[(2-amino-3-methylbutanoyl)amino]methyl]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (CID 69176937) is 2-[[1-[2-[[2-[[2-[[(2-amino-3-methylbutanoyl)amino]methyl]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid.

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

The canonical SMILES for 2-[[1-[2-[[2-[[2-[[(2-amino-3-methylbutanoyl)amino]methyl]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is CCC(C)C(NC(=O)C(CNC(=O)C(N)C(C)C)Cc1ccc(O)cc1)C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O.

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

The InChIKey is IPUNAMAJBDSPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H56N8O8/c1-5-25(4)35(48-36(51)28(18-27-13-15-30(50)16-14-27)21-44-38(53)34(42)24(2)3)39(54)46-31(20-29-22-43-23-45-29)40(55)49-17-9-12-33(49)37(52)47-32(41(56)57)19-26-10-7-6-8-11-26/h6-8,10-11,13-16,22-25,28,31-35,50H,5,9,12,17-21,42H2,1-4H3,(H,43,45)(H,44,53)(H,46,54)(H,47,52)(H,48,51)(H,56,57).

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

2-[[1-[2-[[2-[[2-[[(2-amino-3-methylbutanoyl)amino]methyl]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 788.95 g/mol, XLogP of 1.43, 20 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-[[2-[[2-[[(2-amino-3-methylbutanoyl)amino]methyl]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 69176937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).