1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid

C19H33N5O7 — CID 18484688

About 1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18484688) has the molecular formula C19H33N5O7 and a molecular weight of 443.50 g/mol. Its IUPAC name is 1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 18484688
• Molecular Formula: C19H33N5O7
• Molecular Weight: 443.50 g/mol
• Exact Mass: 443.24
• IUPAC Name: 1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)C(NC(=O)C(N)CCC(N)=O)C(=O)NC(C(=O)N1CCCC1C(=O)O)C(C)O
• InChI: InChI=1S/C19H33N5O7/c1-9(2)14(22-16(27)11(20)6-7-13(21)26)17(28)23-15(10(3)25)18(29)24-8-4-5-12(24)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: GOAGTNWZYQKLNI-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 1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid (CID 18484688) is 1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid is CC(C)C(NC(=O)C(N)CCC(N)=O)C(=O)NC(C(=O)N1CCCC1C(=O)O)C(C)O.

What is the InChIKey of 1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is GOAGTNWZYQKLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O7/c1-9(2)14(22-16(27)11(20)6-7-13(21)26)17(28)23-15(10(3)25)18(29)24-8-4-5-12(24)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 1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid?

1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic 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 1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18484688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).