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

C16H25N7O6S — CID 18494375

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

5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxopentanoic acid (PubChem CID 18494375) has the molecular formula C16H25N7O6S and a molecular weight of 443.49 g/mol. Its IUPAC name is 5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxopentanoic acid
• PubChem CID: 18494375
• Molecular Formula: C16H25N7O6S
• Molecular Weight: 443.49 g/mol
• Exact Mass: 443.16
• IUPAC Name: 5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxopentanoic acid
• SMILES: NC(=O)CCC(NC(=O)CNC(=O)C(CS)NC(=O)C(N)Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C16H25N7O6S/c17-9(3-8-4-19-7-21-8)14(26)23-11(6-30)15(27)20-5-13(25)22-10(16(28)29)1-2-12(18)24/h4,7,9-11,30H,1-3,5-6,17H2,(H2,18,24)(H,19,21)(H,20,27)(H,22,25)(H,23,26)(H,28,29)
• InChIKey: LFVXUBCFJZJMKF-UHFFFAOYSA-N
• XLogP: -3.35
• TPSA: 222.39 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.49
LogP ≤ 5	-3.35
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxopentanoic acid (CID 18494375) is 5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is LFVXUBCFJZJMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7O6S/c17-9(3-8-4-19-7-21-8)14(26)23-11(6-30)15(27)20-5-13(25)22-10(16(28)29)1-2-12(18)24/h4,7,9-11,30H,1-3,5-6,17H2,(H2,18,24)(H,19,21)(H,20,27)(H,22,25)(H,23,26)(H,28,29).

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

5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxopentanoic acid has a molecular weight of 443.49 g/mol, XLogP of -3.35, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18494375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).