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

C18H28N8O7S — CID 18493515

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

5-amino-2-[[2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid (PubChem CID 18493515) has the molecular formula C18H28N8O7S and a molecular weight of 500.54 g/mol. Its IUPAC name is 5-amino-2-[[2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 18493515
• Molecular Formula: C18H28N8O7S
• Molecular Weight: 500.54 g/mol
• Exact Mass: 500.18
• IUPAC Name: 5-amino-2-[[2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid
• SMILES: NC(=O)CCC(NC(=O)C(CS)NC(=O)C(CC(N)=O)NC(=O)C(N)Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C18H28N8O7S/c19-9(3-8-5-22-7-23-8)15(29)25-11(4-14(21)28)16(30)26-12(6-34)17(31)24-10(18(32)33)1-2-13(20)27/h5,7,9-12,34H,1-4,6,19H2,(H2,20,27)(H2,21,28)(H,22,23)(H,24,31)(H,25,29)(H,26,30)(H,32,33)
• InChIKey: CAZVRZHDWKTGCU-UHFFFAOYSA-N
• XLogP: -4.11
• TPSA: 265.48 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.54
LogP ≤ 5	-4.11
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-amino-2-[[2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid (CID 18493515) is 5-amino-2-[[2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is CAZVRZHDWKTGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N8O7S/c19-9(3-8-5-22-7-23-8)15(29)25-11(4-14(21)28)16(30)26-12(6-34)17(31)24-10(18(32)33)1-2-13(20)27/h5,7,9-12,34H,1-4,6,19H2,(H2,20,27)(H2,21,28)(H,22,23)(H,24,31)(H,25,29)(H,26,30)(H,32,33).

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

5-amino-2-[[2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid has a molecular weight of 500.54 g/mol, XLogP of -4.11, 15 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18493515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).