5-amino-2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid

C17H28N6O7 — CID 22652362

About 5-amino-2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid

5-amino-2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 22652362) has the molecular formula C17H28N6O7 and a molecular weight of 428.45 g/mol. Its IUPAC name is 5-amino-2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
• PubChem CID: 22652362
• Molecular Formula: C17H28N6O7
• Molecular Weight: 428.45 g/mol
• Exact Mass: 428.20
• IUPAC Name: 5-amino-2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
• SMILES: CC(NC(=O)C(N)CC(N)=O)C(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)O
• InChI: InChI=1S/C17H28N6O7/c1-8(21-14(26)9(18)7-13(20)25)16(28)23-6-2-3-11(23)15(27)22-10(17(29)30)4-5-12(19)24/h8-11H,2-7,18H2,1H3,(H2,19,24)(H2,20,25)(H,21,26)(H,22,27)(H,29,30)
• InChIKey: BCAGZVABPRKLMV-UHFFFAOYSA-N
• XLogP: -3.48
• TPSA: 228.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.45
LogP ≤ 5	-3.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid (CID 22652362) is 5-amino-2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-amino-2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-amino-2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid is CC(NC(=O)C(N)CC(N)=O)C(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)O.

What is the InChIKey of 5-amino-2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?

The InChIKey is BCAGZVABPRKLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O7/c1-8(21-14(26)9(18)7-13(20)25)16(28)23-6-2-3-11(23)15(27)22-10(17(29)30)4-5-12(19)24/h8-11H,2-7,18H2,1H3,(H2,19,24)(H2,20,25)(H,21,26)(H,22,27)(H,29,30).

What are the key properties of 5-amino-2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?

5-amino-2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 428.45 g/mol, XLogP of -3.48, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22652362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).