CID 174007585

C18H23BN4O7S — CID 174007585

About CID 174007585

CID 174007585 (PubChem CID 174007585) has the molecular formula C18H23BN4O7S and a molecular weight of 450.28 g/mol.

Molecular Properties

• Compound Name: CID 174007585
• PubChem CID: 174007585
• Molecular Formula: C18H23BN4O7S
• Molecular Weight: 450.28 g/mol
• Exact Mass: 450.14
• IUPAC Name: —
• SMILES: [B]N[C@@H](CCC(=O)N[C@@H](CSCC(=O)Nc1ccccc1)C(=O)NCC(=O)O)C(=O)O
• InChI: InChI=1S/C18H23BN4O7S/c19-23-12(18(29)30)6-7-14(24)22-13(17(28)20-8-16(26)27)9-31-10-15(25)21-11-4-2-1-3-5-11/h1-5,12-13,23H,6-10H2,(H,20,28)(H,21,25)(H,22,24)(H,26,27)(H,29,30)/t12-,13-/m0/s1
• InChIKey: STMYGQUWWJPWSO-STQMWFEESA-N
• XLogP: -1.05
• TPSA: 173.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.28
LogP ≤ 5	-1.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 174007585?

The IUPAC name of CID 174007585 (CID 174007585) is not available.

What is the SMILES notation for CID 174007585?

The canonical SMILES for CID 174007585 is [B]N[C@@H](CCC(=O)N[C@@H](CSCC(=O)Nc1ccccc1)C(=O)NCC(=O)O)C(=O)O.

What is the InChIKey of CID 174007585?

The InChIKey is STMYGQUWWJPWSO-STQMWFEESA-N. The full InChI is InChI=1S/C18H23BN4O7S/c19-23-12(18(29)30)6-7-14(24)22-13(17(28)20-8-16(26)27)9-31-10-15(25)21-11-4-2-1-3-5-11/h1-5,12-13,23H,6-10H2,(H,20,28)(H,21,25)(H,22,24)(H,26,27)(H,29,30)/t12-,13-/m0/s1.

What are the key properties of CID 174007585?

CID 174007585 has a molecular weight of 450.28 g/mol, XLogP of -1.05, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for CID 174007585 is sourced from PubChem (CID 174007585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).