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

C20H32N6O6S — CID 18497714

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

2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid (PubChem CID 18497714) has the molecular formula C20H32N6O6S and a molecular weight of 484.58 g/mol. Its IUPAC name is 2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 18497714
• Molecular Formula: C20H32N6O6S
• Molecular Weight: 484.58 g/mol
• Exact Mass: 484.21
• IUPAC Name: 2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
• SMILES: CSCCC(NC(=O)C(N)Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(C(=O)O)C(C)O
• InChI: InChI=1S/C20H32N6O6S/c1-11(27)16(20(31)32)25-18(29)15-4-3-6-26(15)19(30)14(5-7-33-2)24-17(28)13(21)8-12-9-22-10-23-12/h9-11,13-16,27H,3-8,21H2,1-2H3,(H,22,23)(H,24,28)(H,25,29)(H,31,32)
• InChIKey: GKEKBDNXKKLPAC-UHFFFAOYSA-N
• XLogP: -1.54
• TPSA: 190.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.58
LogP ≤ 5	-1.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid (CID 18497714) is 2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid.

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

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

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

The InChIKey is GKEKBDNXKKLPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O6S/c1-11(27)16(20(31)32)25-18(29)15-4-3-6-26(15)19(30)14(5-7-33-2)24-17(28)13(21)8-12-9-22-10-23-12/h9-11,13-16,27H,3-8,21H2,1-2H3,(H,22,23)(H,24,28)(H,25,29)(H,31,32).

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

2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid has a molecular weight of 484.58 g/mol, XLogP of -1.54, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18497714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).