3-[(2-amino-4-methylpentanoyl)amino]-4-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid

C21H32N6O7 — CID 22703928

About 3-[(2-amino-4-methylpentanoyl)amino]-4-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid

3-[(2-amino-4-methylpentanoyl)amino]-4-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid (PubChem CID 22703928) has the molecular formula C21H32N6O7 and a molecular weight of 480.52 g/mol. Its IUPAC name is 3-[(2-amino-4-methylpentanoyl)amino]-4-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[(2-amino-4-methylpentanoyl)amino]-4-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
• PubChem CID: 22703928
• Molecular Formula: C21H32N6O7
• Molecular Weight: 480.52 g/mol
• Exact Mass: 480.23
• IUPAC Name: 3-[(2-amino-4-methylpentanoyl)amino]-4-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
• SMILES: CC(C)CC(N)C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C21H32N6O7/c1-11(2)6-13(22)18(30)25-14(8-17(28)29)20(32)27-5-3-4-16(27)19(31)26-15(21(33)34)7-12-9-23-10-24-12/h9-11,13-16H,3-8,22H2,1-2H3,(H,23,24)(H,25,30)(H,26,31)(H,28,29)(H,33,34)
• InChIKey: OCSILEAMHKXQIY-UHFFFAOYSA-N
• XLogP: -1.15
• TPSA: 207.81 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	480.52
LogP ≤ 5	-1.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-4-methylpentanoyl)amino]-4-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

The IUPAC name of 3-[(2-amino-4-methylpentanoyl)amino]-4-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid (CID 22703928) is 3-[(2-amino-4-methylpentanoyl)amino]-4-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid.

What is the SMILES notation for 3-[(2-amino-4-methylpentanoyl)amino]-4-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

The canonical SMILES for 3-[(2-amino-4-methylpentanoyl)amino]-4-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid is CC(C)CC(N)C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of 3-[(2-amino-4-methylpentanoyl)amino]-4-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

The InChIKey is OCSILEAMHKXQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O7/c1-11(2)6-13(22)18(30)25-14(8-17(28)29)20(32)27-5-3-4-16(27)19(31)26-15(21(33)34)7-12-9-23-10-24-12/h9-11,13-16H,3-8,22H2,1-2H3,(H,23,24)(H,25,30)(H,26,31)(H,28,29)(H,33,34).

What are the key properties of 3-[(2-amino-4-methylpentanoyl)amino]-4-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

3-[(2-amino-4-methylpentanoyl)amino]-4-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid has a molecular weight of 480.52 g/mol, XLogP of -1.15, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-amino-4-methylpentanoyl)amino]-4-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 22703928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).