1-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid

C23H34N4O7 — CID 18301845

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

1-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18301845) has the molecular formula C23H34N4O7 and a molecular weight of 478.55 g/mol. Its IUPAC name is 1-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 18301845
• Molecular Formula: C23H34N4O7
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.24
• IUPAC Name: 1-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)CC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C23H34N4O7/c1-13(2)10-16(24)20(30)25-17(11-14-5-7-15(29)8-6-14)21(31)26-18(12-28)22(32)27-9-3-4-19(27)23(33)34/h5-8,13,16-19,28-29H,3-4,9-12,24H2,1-2H3,(H,25,30)(H,26,31)(H,33,34)
• InChIKey: KLLFLRBCOSZLCN-UHFFFAOYSA-N
• XLogP: -0.65
• TPSA: 182.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	-0.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid (CID 18301845) is 1-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid.

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

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

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

The InChIKey is KLLFLRBCOSZLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O7/c1-13(2)10-16(24)20(30)25-17(11-14-5-7-15(29)8-6-14)21(31)26-18(12-28)22(32)27-9-3-4-19(27)23(33)34/h5-8,13,16-19,28-29H,3-4,9-12,24H2,1-2H3,(H,25,30)(H,26,31)(H,33,34).

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

1-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 478.55 g/mol, XLogP of -0.65, 11 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-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18301845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).