1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid

C21H33N7O6 — CID 22655464

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

1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 22655464) has the molecular formula C21H33N7O6 and a molecular weight of 479.54 g/mol. Its IUPAC name is 1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 22655464
• Molecular Formula: C21H33N7O6
• Molecular Weight: 479.54 g/mol
• Exact Mass: 479.25
• IUPAC Name: 1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CCC(C)C(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CC(N)=O)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C21H33N7O6/c1-3-11(2)17(20(32)28-6-4-5-15(28)21(33)34)27-19(31)14(7-12-9-24-10-25-12)26-18(30)13(22)8-16(23)29/h9-11,13-15,17H,3-8,22H2,1-2H3,(H2,23,29)(H,24,25)(H,26,30)(H,27,31)(H,33,34)
• InChIKey: JSKCLKADDTWHJX-UHFFFAOYSA-N
• XLogP: -1.75
• TPSA: 213.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.54
LogP ≤ 5	-1.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid (CID 22655464) is 1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid.

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

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

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

The InChIKey is JSKCLKADDTWHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7O6/c1-3-11(2)17(20(32)28-6-4-5-15(28)21(33)34)27-19(31)14(7-12-9-24-10-25-12)26-18(30)13(22)8-16(23)29/h9-11,13-15,17H,3-8,22H2,1-2H3,(H2,23,29)(H,24,25)(H,26,30)(H,27,31)(H,33,34).

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

1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 479.54 g/mol, XLogP of -1.75, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22655464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).