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

C22H36N6O5S — CID 19997296

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

1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 19997296) has the molecular formula C22H36N6O5S and a molecular weight of 496.63 g/mol. Its IUPAC name is 1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 19997296
• Molecular Formula: C22H36N6O5S
• Molecular Weight: 496.63 g/mol
• Exact Mass: 496.25
• IUPAC Name: 1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CCC(C)C(NC(=O)C(N)CCSC)C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C22H36N6O5S/c1-4-13(2)18(27-19(29)15(23)7-9-34-3)20(30)26-16(10-14-11-24-12-25-14)21(31)28-8-5-6-17(28)22(32)33/h11-13,15-18H,4-10,23H2,1-3H3,(H,24,25)(H,26,30)(H,27,29)(H,32,33)
• InChIKey: UKBRJTYAIORANS-UHFFFAOYSA-N
• XLogP: 0.12
• TPSA: 170.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.63
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid (CID 19997296) is 1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid.

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

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

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

The InChIKey is UKBRJTYAIORANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6O5S/c1-4-13(2)18(27-19(29)15(23)7-9-34-3)20(30)26-16(10-14-11-24-12-25-14)21(31)28-8-5-6-17(28)22(32)33/h11-13,15-18H,4-10,23H2,1-3H3,(H,24,25)(H,26,30)(H,27,29)(H,32,33).

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

1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 496.63 g/mol, XLogP of 0.12, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 19997296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).