2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid

C21H35N7O6S — CID 22655520

About 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid (PubChem CID 22655520) has the molecular formula C21H35N7O6S and a molecular weight of 513.62 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 22655520
• Molecular Formula: C21H35N7O6S
• Molecular Weight: 513.62 g/mol
• Exact Mass: 513.24
• IUPAC Name: 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
• SMILES: CSCCC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CC(N)=O)C(=O)NC(CC(C)C)C(=O)O
• InChI: InChI=1S/C21H35N7O6S/c1-11(2)6-16(21(33)34)28-19(31)14(4-5-35-3)26-20(32)15(7-12-9-24-10-25-12)27-18(30)13(22)8-17(23)29/h9-11,13-16H,4-8,22H2,1-3H3,(H2,23,29)(H,24,25)(H,26,32)(H,27,30)(H,28,31)(H,33,34)
• InChIKey: ODXXVSSYFRISFE-UHFFFAOYSA-N
• XLogP: -1.51
• TPSA: 222.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.62
LogP ≤ 5	-1.51
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid (CID 22655520) is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid.

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

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

What is the InChIKey of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid?

The InChIKey is ODXXVSSYFRISFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N7O6S/c1-11(2)6-16(21(33)34)28-19(31)14(4-5-35-3)26-20(32)15(7-12-9-24-10-25-12)27-18(30)13(22)8-17(23)29/h9-11,13-16H,4-8,22H2,1-3H3,(H2,23,29)(H,24,25)(H,26,32)(H,27,30)(H,28,31)(H,33,34).

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

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 513.62 g/mol, XLogP of -1.51, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 22655520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).