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

C20H32N8O7S — CID 19996768

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

5-amino-2-[[4-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid (PubChem CID 19996768) has the molecular formula C20H32N8O7S and a molecular weight of 528.59 g/mol. Its IUPAC name is 5-amino-2-[[4-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[4-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 19996768
• Molecular Formula: C20H32N8O7S
• Molecular Weight: 528.59 g/mol
• Exact Mass: 528.21
• IUPAC Name: 5-amino-2-[[4-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
• SMILES: CSCCC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)O
• InChI: InChI=1S/C20H32N8O7S/c1-36-5-4-11(21)17(31)27-13(6-10-8-24-9-25-10)18(32)28-14(7-16(23)30)19(33)26-12(20(34)35)2-3-15(22)29/h8-9,11-14H,2-7,21H2,1H3,(H2,22,29)(H2,23,30)(H,24,25)(H,26,33)(H,27,31)(H,28,32)(H,34,35)
• InChIKey: FJMCHBSHDTUCDP-UHFFFAOYSA-N
• XLogP: -3.29
• TPSA: 265.48 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.59
LogP ≤ 5	-3.29
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-amino-2-[[4-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid (CID 19996768) is 5-amino-2-[[4-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is FJMCHBSHDTUCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N8O7S/c1-36-5-4-11(21)17(31)27-13(6-10-8-24-9-25-10)18(32)28-14(7-16(23)30)19(33)26-12(20(34)35)2-3-15(22)29/h8-9,11-14H,2-7,21H2,1H3,(H2,22,29)(H2,23,30)(H,24,25)(H,26,33)(H,27,31)(H,28,32)(H,34,35).

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

5-amino-2-[[4-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 528.59 g/mol, XLogP of -3.29, 17 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[4-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 19996768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).