2-[[1-[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid

C21H36N4O5 — CID 18300234

About 2-[[1-[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid

2-[[1-[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 18300234) has the molecular formula C21H36N4O5 and a molecular weight of 424.54 g/mol. Its IUPAC name is 2-[[1-[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
• PubChem CID: 18300234
• Molecular Formula: C21H36N4O5
• Molecular Weight: 424.54 g/mol
• Exact Mass: 424.27
• IUPAC Name: 2-[[1-[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)CC(N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C21H36N4O5/c1-12(2)11-14(22)19(27)25-10-6-8-16(25)20(28)24-9-5-7-15(24)18(26)23-17(13(3)4)21(29)30/h12-17H,5-11,22H2,1-4H3,(H,23,26)(H,29,30)
• InChIKey: CGFVMEAIIUMKJW-UHFFFAOYSA-N
• XLogP: 0.57
• TPSA: 133.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.54
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[[1-[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid (CID 18300234) is 2-[[1-[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid.

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

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

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

The InChIKey is CGFVMEAIIUMKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O5/c1-12(2)11-14(22)19(27)25-10-6-8-16(25)20(28)24-9-5-7-15(24)18(26)23-17(13(3)4)21(29)30/h12-17H,5-11,22H2,1-4H3,(H,23,26)(H,29,30).

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

2-[[1-[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 424.54 g/mol, XLogP of 0.57, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18300234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).