CID 136613797

C24H27BN6O5S — CID 136613797

About CID 136613797

CID 136613797 (PubChem CID 136613797) has the molecular formula C24H27BN6O5S and a molecular weight of 522.40 g/mol.

Molecular Properties

• Compound Name: CID 136613797
• PubChem CID: 136613797
• Molecular Formula: C24H27BN6O5S
• Molecular Weight: 522.40 g/mol
• Exact Mass: 522.19
• IUPAC Name: —
• SMILES: [H]/N=c1\ncn(CCC2CCN(C(=O)[C@H](C)OC(C)=O)CC2)c2nc(Sc3cc4c(cc3[B])OCO4)[nH]c12
• InChI: InChI=1S/C24H27BN6O5S/c1-13(36-14(2)32)23(33)30-6-3-15(4-7-30)5-8-31-11-27-21(26)20-22(31)29-24(28-20)37-19-10-18-17(9-16(19)25)34-12-35-18/h9-11,13,15,26H,3-8,12H2,1-2H3,(H,28,29)/b26-21-/t13-/m0/s1
• InChIKey: GEWKSZVQHCECCW-XLGRGJEXSA-N
• XLogP: 1.49
• TPSA: 135.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.40
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 136613797?

The IUPAC name of CID 136613797 (CID 136613797) is not available.

What is the SMILES notation for CID 136613797?

The canonical SMILES for CID 136613797 is [H]/N=c1\ncn(CCC2CCN(C(=O)[C@H](C)OC(C)=O)CC2)c2nc(Sc3cc4c(cc3[B])OCO4)[nH]c12.

What is the InChIKey of CID 136613797?

The InChIKey is GEWKSZVQHCECCW-XLGRGJEXSA-N. The full InChI is InChI=1S/C24H27BN6O5S/c1-13(36-14(2)32)23(33)30-6-3-15(4-7-30)5-8-31-11-27-21(26)20-22(31)29-24(28-20)37-19-10-18-17(9-16(19)25)34-12-35-18/h9-11,13,15,26H,3-8,12H2,1-2H3,(H,28,29)/b26-21-/t13-/m0/s1.

What are the key properties of CID 136613797?

CID 136613797 has a molecular weight of 522.40 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for CID 136613797 is sourced from PubChem (CID 136613797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).