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

C21H33N7O8S — CID 18480202

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

2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid (PubChem CID 18480202) has the molecular formula C21H33N7O8S and a molecular weight of 543.60 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
• PubChem CID: 18480202
• Molecular Formula: C21H33N7O8S
• Molecular Weight: 543.60 g/mol
• Exact Mass: 543.21
• IUPAC Name: 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
• SMILES: CSCCC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C21H33N7O8S/c1-37-7-6-13(19(33)27-14(21(35)36)3-5-17(30)31)26-20(34)15(8-11-9-24-10-25-11)28-18(32)12(22)2-4-16(23)29/h9-10,12-15H,2-8,22H2,1H3,(H2,23,29)(H,24,25)(H,26,34)(H,27,33)(H,28,32)(H,30,31)(H,35,36)
• InChIKey: GQZAFTDYKCLAJX-UHFFFAOYSA-N
• XLogP: -2.30
• TPSA: 259.69 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.60
LogP ≤ 5	-2.30
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid (CID 18480202) is 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid.

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

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

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

The InChIKey is GQZAFTDYKCLAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7O8S/c1-37-7-6-13(19(33)27-14(21(35)36)3-5-17(30)31)26-20(34)15(8-11-9-24-10-25-11)28-18(32)12(22)2-4-16(23)29/h9-10,12-15H,2-8,22H2,1H3,(H2,23,29)(H,24,25)(H,26,34)(H,27,33)(H,28,32)(H,30,31)(H,35,36).

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

2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid has a molecular weight of 543.60 g/mol, XLogP of -2.30, 18 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18480202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).