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

C21H36N6O6S — CID 19997697

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

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 19997697) has the molecular formula C21H36N6O6S and a molecular weight of 500.62 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 19997697
• Molecular Formula: C21H36N6O6S
• Molecular Weight: 500.62 g/mol
• Exact Mass: 500.24
• IUPAC Name: 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid
• SMILES: CSCCC(N)C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(C(=O)O)C(C)O
• InChI: InChI=1S/C21H36N6O6S/c1-11(2)7-15(25-18(29)14(22)5-6-34-4)19(30)26-16(8-13-9-23-10-24-13)20(31)27-17(12(3)28)21(32)33/h9-12,14-17,28H,5-8,22H2,1-4H3,(H,23,24)(H,25,29)(H,26,30)(H,27,31)(H,32,33)
• InChIKey: MBWOBABWXYIMEF-UHFFFAOYSA-N
• XLogP: -1.00
• TPSA: 199.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.62
LogP ≤ 5	-1.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid (CID 19997697) is 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid.

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

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

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

The InChIKey is MBWOBABWXYIMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N6O6S/c1-11(2)7-15(25-18(29)14(22)5-6-34-4)19(30)26-16(8-13-9-23-10-24-13)20(31)27-17(12(3)28)21(32)33/h9-12,14-17,28H,5-8,22H2,1-4H3,(H,23,24)(H,25,29)(H,26,30)(H,27,31)(H,32,33).

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

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 500.62 g/mol, XLogP of -1.00, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 19997697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).