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

C20H31N7O8S — CID 18312800

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

2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid (PubChem CID 18312800) has the molecular formula C20H31N7O8S and a molecular weight of 529.58 g/mol. Its IUPAC name is 2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid
• PubChem CID: 18312800
• Molecular Formula: C20H31N7O8S
• Molecular Weight: 529.58 g/mol
• Exact Mass: 529.20
• IUPAC Name: 2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid
• SMILES: CSCCC(N)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C20H31N7O8S/c1-36-5-4-11(21)17(31)25-12(2-3-15(22)28)18(32)26-13(6-10-8-23-9-24-10)19(33)27-14(20(34)35)7-16(29)30/h8-9,11-14H,2-7,21H2,1H3,(H2,22,28)(H,23,24)(H,25,31)(H,26,32)(H,27,33)(H,29,30)(H,34,35)
• InChIKey: SJLRENUCKNQNAE-UHFFFAOYSA-N
• XLogP: -2.69
• TPSA: 259.69 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	529.58
LogP ≤ 5	-2.69
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid (CID 18312800) is 2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid.

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

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

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

The InChIKey is SJLRENUCKNQNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7O8S/c1-36-5-4-11(21)17(31)25-12(2-3-15(22)28)18(32)26-13(6-10-8-23-9-24-10)19(33)27-14(20(34)35)7-16(29)30/h8-9,11-14H,2-7,21H2,1H3,(H2,22,28)(H,23,24)(H,25,31)(H,26,32)(H,27,33)(H,29,30)(H,34,35).

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

2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid has a molecular weight of 529.58 g/mol, XLogP of -2.69, 17 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid is sourced from PubChem (CID 18312800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).