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

C20H31N7O8S — CID 22655515

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

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid (PubChem CID 22655515) has the molecular formula C20H31N7O8S and a molecular weight of 529.58 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]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
• PubChem CID: 22655515
• Molecular Formula: C20H31N7O8S
• Molecular Weight: 529.58 g/mol
• Exact Mass: 529.20
• IUPAC Name: 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)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)CC(N)=O)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C20H31N7O8S/c1-36-5-4-12(18(32)26-13(20(34)35)2-3-16(29)30)25-19(33)14(6-10-8-23-9-24-10)27-17(31)11(21)7-15(22)28/h8-9,11-14H,2-7,21H2,1H3,(H2,22,28)(H,23,24)(H,25,33)(H,26,32)(H,27,31)(H,29,30)(H,34,35)
• InChIKey: JWBVTTIMCFJPSZ-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-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid (CID 22655515) is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic 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]pentanedioic acid?

The canonical SMILES for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)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)CC(N)=O)C(=O)NC(CCC(=O)O)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]pentanedioic acid?

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

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]pentanedioic acid?

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic 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-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 22655515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).