4-amino-2-[[1-[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

C15H24N6O7 — CID 18485818

About 4-amino-2-[[1-[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

4-amino-2-[[1-[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 18485818) has the molecular formula C15H24N6O7 and a molecular weight of 400.39 g/mol. Its IUPAC name is 4-amino-2-[[1-[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[1-[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
• PubChem CID: 18485818
• Molecular Formula: C15H24N6O7
• Molecular Weight: 400.39 g/mol
• Exact Mass: 400.17
• IUPAC Name: 4-amino-2-[[1-[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
• SMILES: NCC(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C15H24N6O7/c16-6-12(24)19-7(4-10(17)22)14(26)21-3-1-2-9(21)13(25)20-8(15(27)28)5-11(18)23/h7-9H,1-6,16H2,(H2,17,22)(H2,18,23)(H,19,24)(H,20,25)(H,27,28)
• InChIKey: HDDKAIJOIDQSME-UHFFFAOYSA-N
• XLogP: -4.26
• TPSA: 228.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.39
LogP ≤ 5	-4.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-amino-2-[[1-[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 18485818) is 4-amino-2-[[1-[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

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

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

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

The InChIKey is HDDKAIJOIDQSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N6O7/c16-6-12(24)19-7(4-10(17)22)14(26)21-3-1-2-9(21)13(25)20-8(15(27)28)5-11(18)23/h7-9H,1-6,16H2,(H2,17,22)(H2,18,23)(H,19,24)(H,20,25)(H,27,28).

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

4-amino-2-[[1-[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 400.39 g/mol, XLogP of -4.26, 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-[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18485818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).