2-[[1-[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C19H28N8O7 — CID 22653163

About 2-[[1-[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

2-[[1-[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 22653163) has the molecular formula C19H28N8O7 and a molecular weight of 480.48 g/mol. Its IUPAC name is 2-[[1-[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 22653163
• Molecular Formula: C19H28N8O7
• Molecular Weight: 480.48 g/mol
• Exact Mass: 480.21
• IUPAC Name: 2-[[1-[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: NC(=O)CC(N)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C19H28N8O7/c20-10(5-14(21)28)16(30)25-11(6-15(22)29)18(32)27-3-1-2-13(27)17(31)26-12(19(33)34)4-9-7-23-8-24-9/h7-8,10-13H,1-6,20H2,(H2,21,28)(H2,22,29)(H,23,24)(H,25,30)(H,26,31)(H,33,34)
• InChIKey: HFOZCBYXNGYTLF-UHFFFAOYSA-N
• XLogP: -3.92
• TPSA: 256.69 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.48
LogP ≤ 5	-3.92
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The IUPAC name of 2-[[1-[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 22653163) is 2-[[1-[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

What is the SMILES notation for 2-[[1-[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The canonical SMILES for 2-[[1-[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is NC(=O)CC(N)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of 2-[[1-[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The InChIKey is HFOZCBYXNGYTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N8O7/c20-10(5-14(21)28)16(30)25-11(6-15(22)29)18(32)27-3-1-2-13(27)17(31)26-12(19(33)34)4-9-7-23-8-24-9/h7-8,10-13H,1-6,20H2,(H2,21,28)(H2,22,29)(H,23,24)(H,25,30)(H,26,31)(H,33,34).

What are the key properties of 2-[[1-[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

2-[[1-[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 480.48 g/mol, XLogP of -3.92, 12 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 22653163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).