2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid

C19H33N5O7 — CID 22655966

About 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid

2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid (PubChem CID 22655966) has the molecular formula C19H33N5O7 and a molecular weight of 443.50 g/mol. Its IUPAC name is 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 22655966
• Molecular Formula: C19H33N5O7
• Molecular Weight: 443.50 g/mol
• Exact Mass: 443.24
• IUPAC Name: 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
• SMILES: CCC(C)C(NC(=O)C(N)CC(N)=O)C(=O)N1CCCC1C(=O)NC(C(=O)O)C(C)O
• InChI: InChI=1S/C19H33N5O7/c1-4-9(2)14(22-16(27)11(20)8-13(21)26)18(29)24-7-5-6-12(24)17(28)23-15(10(3)25)19(30)31/h9-12,14-15,25H,4-8,20H2,1-3H3,(H2,21,26)(H,22,27)(H,23,28)(H,30,31)
• InChIKey: HBVAQBNKHYOYID-UHFFFAOYSA-N
• XLogP: -2.34
• TPSA: 205.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.50
LogP ≤ 5	-2.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid (CID 22655966) is 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid.

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

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

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

The InChIKey is HBVAQBNKHYOYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O7/c1-4-9(2)14(22-16(27)11(20)8-13(21)26)18(29)24-7-5-6-12(24)17(28)23-15(10(3)25)19(30)31/h9-12,14-15,25H,4-8,20H2,1-3H3,(H2,21,26)(H,22,27)(H,23,28)(H,30,31).

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

2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid has a molecular weight of 443.50 g/mol, XLogP of -2.34, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 22655966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).