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

C17H28N6O5S — CID 18257445

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

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid (PubChem CID 18257445) has the molecular formula C17H28N6O5S and a molecular weight of 428.52 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 18257445
• Molecular Formula: C17H28N6O5S
• Molecular Weight: 428.52 g/mol
• Exact Mass: 428.18
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(Cc1cnc[nH]1)NC(=O)CNC(=O)C(N)CS)C(=O)O
• InChI: InChI=1S/C17H28N6O5S/c1-3-9(2)14(17(27)28)23-16(26)12(4-10-5-19-8-21-10)22-13(24)6-20-15(25)11(18)7-29/h5,8-9,11-12,14,29H,3-4,6-7,18H2,1-2H3,(H,19,21)(H,20,25)(H,22,24)(H,23,26)(H,27,28)
• InChIKey: HPNSEPMCCFJYQO-UHFFFAOYSA-N
• XLogP: -1.57
• TPSA: 179.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.52
LogP ≤ 5	-1.57
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid (CID 18257445) is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid.

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

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

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

The InChIKey is HPNSEPMCCFJYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O5S/c1-3-9(2)14(17(27)28)23-16(26)12(4-10-5-19-8-21-10)22-13(24)6-20-15(25)11(18)7-29/h5,8-9,11-12,14,29H,3-4,6-7,18H2,1-2H3,(H,19,21)(H,20,25)(H,22,24)(H,23,26)(H,27,28).

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

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid has a molecular weight of 428.52 g/mol, XLogP of -1.57, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18257445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).