CID 165407676

C40H44N7O5SSi — CID 165407676

About CID 165407676

CID 165407676 (PubChem CID 165407676) has the molecular formula C40H44N7O5SSi and a molecular weight of 762.99 g/mol.

Molecular Properties

• Compound Name: CID 165407676
• PubChem CID: 165407676
• Molecular Formula: C40H44N7O5SSi
• Molecular Weight: 762.99 g/mol
• Exact Mass: 762.29
• IUPAC Name: —
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@]([Si])(NC(=O)c1ccccn1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C40H44N7O5SSi/c1-6-46-32-15-14-25-19-27(32)28(35(46)26-11-9-17-42-34(26)24(2)51-5)20-39(3,4)23-52-37(49)30-13-10-18-47(45-30)38(50)40(54,21-33-43-31(25)22-53-33)44-36(48)29-12-7-8-16-41-29/h7-9,11-12,14-17,19,22,24,30,45H,6,10,13,18,20-21,23H2,1-5H3,(H,44,48)/t24-,30-,40+/m0/s1
• InChIKey: GDGZGKKLHSPNCZ-FIVGUBRTSA-N
• XLogP: 5.41
• TPSA: 140.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	762.99
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 165407676?

The IUPAC name of CID 165407676 (CID 165407676) is not available.

What is the SMILES notation for CID 165407676?

The canonical SMILES for CID 165407676 is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@]([Si])(NC(=O)c1ccccn1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of CID 165407676?

The InChIKey is GDGZGKKLHSPNCZ-FIVGUBRTSA-N. The full InChI is InChI=1S/C40H44N7O5SSi/c1-6-46-32-15-14-25-19-27(32)28(35(46)26-11-9-17-42-34(26)24(2)51-5)20-39(3,4)23-52-37(49)30-13-10-18-47(45-30)38(50)40(54,21-33-43-31(25)22-53-33)44-36(48)29-12-7-8-16-41-29/h7-9,11-12,14-17,19,22,24,30,45H,6,10,13,18,20-21,23H2,1-5H3,(H,44,48)/t24-,30-,40+/m0/s1.

What are the key properties of CID 165407676?

CID 165407676 has a molecular weight of 762.99 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for CID 165407676 is sourced from PubChem (CID 165407676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).