2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C29H38N4O7 — CID 18301829

About 2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 18301829) has the molecular formula C29H38N4O7 and a molecular weight of 554.64 g/mol. Its IUPAC name is 2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 18301829
• Molecular Formula: C29H38N4O7
• Molecular Weight: 554.64 g/mol
• Exact Mass: 554.27
• IUPAC Name: 2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: CC(C)CC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C29H38N4O7/c1-17(2)14-22(30)26(36)31-23(15-18-5-9-20(34)10-6-18)28(38)33-13-3-4-25(33)27(37)32-24(29(39)40)16-19-7-11-21(35)12-8-19/h5-12,17,22-25,34-35H,3-4,13-16,30H2,1-2H3,(H,31,36)(H,32,37)(H,39,40)
• InChIKey: OIBGLNWGSQBUNP-UHFFFAOYSA-N
• XLogP: 1.30
• TPSA: 182.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.64
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of 2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 18301829) is 2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for 2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for 2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CC(C)CC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of 2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is OIBGLNWGSQBUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O7/c1-17(2)14-22(30)26(36)31-23(15-18-5-9-20(34)10-6-18)28(38)33-13-3-4-25(33)27(37)32-24(29(39)40)16-19-7-11-21(35)12-8-19/h5-12,17,22-25,34-35H,3-4,13-16,30H2,1-2H3,(H,31,36)(H,32,37)(H,39,40).

What are the key properties of 2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 554.64 g/mol, XLogP of 1.30, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 18301829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).