H-DL-Gln-DL-Glu-DL-Met-DL-His-OH

C₂₁H₃₃N₇O₈S — CID 18479010

About H-DL-Gln-DL-Glu-DL-Met-DL-His-OH

H-DL-Gln-DL-Glu-DL-Met-DL-His-OH (PubChem CID 18479010) has the molecular formula C₂₁H₃₃N₇O₈S and a molecular weight of 543.60 g/mol. Its IUPAC name is 5-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: H-DL-Gln-DL-Glu-DL-Met-DL-His-OH
• PubChem CID: 18479010
• Molecular Formula: C₂₁H₃₃N₇O₈S
• Molecular Weight: 543.60 g/mol
• Exact Mass: 543.21
• IUPAC Name: 5-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid
• SMILES: CSCCC(NC(=O)C(CCC(=O)O)NC(=O)C(N)CCC(N)=O)C(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C21H33N7O8S/c1-37-7-6-14(20(34)28-15(21(35)36)8-11-9-24-10-25-11)27-19(33)13(3-5-17(30)31)26-18(32)12(22)2-4-16(23)29/h9-10,12-15H,2-8,22H2,1H3,(H2,23,29)(H,24,25)(H,26,32)(H,27,33)(H,28,34)(H,30,31)(H,35,36)
• InChIKey: XUYMAENTEPXQSD-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 H-DL-Gln-DL-Glu-DL-Met-DL-His-OH?

The IUPAC name of H-DL-Gln-DL-Glu-DL-Met-DL-His-OH (CID 18479010) is 5-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid.

What is the SMILES notation for H-DL-Gln-DL-Glu-DL-Met-DL-His-OH?

The canonical SMILES for H-DL-Gln-DL-Glu-DL-Met-DL-His-OH is CSCCC(NC(=O)C(CCC(=O)O)NC(=O)C(N)CCC(N)=O)C(=O)NC(Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of H-DL-Gln-DL-Glu-DL-Met-DL-His-OH?

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

What are the key properties of H-DL-Gln-DL-Glu-DL-Met-DL-His-OH?

H-DL-Gln-DL-Glu-DL-Met-DL-His-OH 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 H-DL-Gln-DL-Glu-DL-Met-DL-His-OH is sourced from PubChem (CID 18479010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 18479010 — identifiers, structure, computed properties (public domain)

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