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

C17H27N7O6S — CID 18256889

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

2-[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 18256889) has the molecular formula C17H27N7O6S and a molecular weight of 457.51 g/mol. Its IUPAC name is 2-[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 18256889
• Molecular Formula: C17H27N7O6S
• Molecular Weight: 457.51 g/mol
• Exact Mass: 457.17
• IUPAC Name: 2-[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: CC(NC(=O)C(CCC(N)=O)NC(=O)C(N)CS)C(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C17H27N7O6S/c1-8(14(26)24-12(17(29)30)4-9-5-20-7-21-9)22-16(28)11(2-3-13(19)25)23-15(27)10(18)6-31/h5,7-8,10-12,31H,2-4,6,18H2,1H3,(H2,19,25)(H,20,21)(H,22,28)(H,23,27)(H,24,26)(H,29,30)
• InChIKey: KTIBGCZPFXKMIH-UHFFFAOYSA-N
• XLogP: -2.97
• TPSA: 222.39 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.51
LogP ≤ 5	-2.97
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-[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid?

The IUPAC name of 2-[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid (CID 18256889) is 2-[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid.

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

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

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

The InChIKey is KTIBGCZPFXKMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N7O6S/c1-8(14(26)24-12(17(29)30)4-9-5-20-7-21-9)22-16(28)11(2-3-13(19)25)23-15(27)10(18)6-31/h5,7-8,10-12,31H,2-4,6,18H2,1H3,(H2,19,25)(H,20,21)(H,22,28)(H,23,27)(H,24,26)(H,29,30).

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

2-[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 457.51 g/mol, XLogP of -2.97, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 18256889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).