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

C16H25N7O6S — CID 18494356

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

2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]acetic acid (PubChem CID 18494356) has the molecular formula C16H25N7O6S and a molecular weight of 443.49 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]acetic acid
• PubChem CID: 18494356
• Molecular Formula: C16H25N7O6S
• Molecular Weight: 443.49 g/mol
• Exact Mass: 443.16
• IUPAC Name: 2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]acetic acid
• SMILES: NC(=O)CCC(NC(=O)C(CS)NC(=O)C(N)Cc1cnc[nH]1)C(=O)NCC(=O)O
• InChI: InChI=1S/C16H25N7O6S/c17-9(3-8-4-19-7-21-8)14(27)23-11(6-30)16(29)22-10(1-2-12(18)24)15(28)20-5-13(25)26/h4,7,9-11,30H,1-3,5-6,17H2,(H2,18,24)(H,19,21)(H,20,28)(H,22,29)(H,23,27)(H,25,26)
• InChIKey: WXUXICYJGLRXFJ-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 2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]acetic acid?

The IUPAC name of 2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]acetic acid (CID 18494356) is 2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]acetic acid.

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

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

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

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

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

2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]acetic 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 2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]acetic acid is sourced from PubChem (CID 18494356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).