4-amino-2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

C16H26N6O7 — CID 22652358

About 4-amino-2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

4-amino-2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 22652358) has the molecular formula C16H26N6O7 and a molecular weight of 414.42 g/mol. Its IUPAC name is 4-amino-2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
• PubChem CID: 22652358
• Molecular Formula: C16H26N6O7
• Molecular Weight: 414.42 g/mol
• Exact Mass: 414.19
• IUPAC Name: 4-amino-2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
• SMILES: CC(NC(=O)C(N)CC(N)=O)C(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C16H26N6O7/c1-7(20-13(25)8(17)5-11(18)23)15(27)22-4-2-3-10(22)14(26)21-9(16(28)29)6-12(19)24/h7-10H,2-6,17H2,1H3,(H2,18,23)(H2,19,24)(H,20,25)(H,21,26)(H,28,29)
• InChIKey: OEWWIUXDWFVZNJ-UHFFFAOYSA-N
• XLogP: -3.87
• TPSA: 228.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.42
LogP ≤ 5	-3.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-amino-2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 22652358) is 4-amino-2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

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

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

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

The InChIKey is OEWWIUXDWFVZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O7/c1-7(20-13(25)8(17)5-11(18)23)15(27)22-4-2-3-10(22)14(26)21-9(16(28)29)6-12(19)24/h7-10H,2-6,17H2,1H3,(H2,18,23)(H2,19,24)(H,20,25)(H,21,26)(H,28,29).

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

4-amino-2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 414.42 g/mol, XLogP of -3.87, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22652358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).