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

C19H30N6O6S — CID 19997036

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

1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 19997036) has the molecular formula C19H30N6O6S and a molecular weight of 470.55 g/mol. Its IUPAC name is 1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 19997036
• Molecular Formula: C19H30N6O6S
• Molecular Weight: 470.55 g/mol
• Exact Mass: 470.19
• IUPAC Name: 1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CSCCC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C19H30N6O6S/c1-32-6-4-12(20)16(27)23-13(7-11-8-21-10-22-11)17(28)24-14(9-26)18(29)25-5-2-3-15(25)19(30)31/h8,10,12-15,26H,2-7,9,20H2,1H3,(H,21,22)(H,23,27)(H,24,28)(H,30,31)
• InChIKey: WAJWRTJMCODSTO-UHFFFAOYSA-N
• XLogP: -1.93
• TPSA: 190.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.55
LogP ≤ 5	-1.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid (CID 19997036) is 1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid.

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

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

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

The InChIKey is WAJWRTJMCODSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O6S/c1-32-6-4-12(20)16(27)23-13(7-11-8-21-10-22-11)17(28)24-14(9-26)18(29)25-5-2-3-15(25)19(30)31/h8,10,12-15,26H,2-7,9,20H2,1H3,(H,21,22)(H,23,27)(H,24,28)(H,30,31).

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

1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 470.55 g/mol, XLogP of -1.93, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 19997036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).