CID 22986232

C29H32BN3O6S — CID 22986232

IUPAC—
SMILES[B]SOc1ccc(NCc2ccc(C(=O)OC)c(OC)c2)c(NC(=O)c2ccc(OCCN3CCCC3)cc2)c1
InChIInChI=1S/C29H32BN3O6S/c1-36-27-17-20(5-11-24(27)29(35)37-2)19-31-25-12-10-23(39-40-30)18-26(25)32-28(34)21-6-8-22(9-7-21)38-16-15-33-13-3-4-14-33/h5-12,17-18,31H,3-4,13-16,19H2,1-2H3,(H,32,34)
InChIKeyFYQOULFQPOXADT-UHFFFAOYSA-N
MW561.47 g/mol
LogP4.93
Rot. Bonds13

About CID 22986232

CID 22986232 (PubChem CID 22986232) has the molecular formula C29H32BN3O6S and a molecular weight of 561.47 g/mol.

Molecular Properties

Compound NameCID 22986232
PubChem CID22986232
Molecular FormulaC29H32BN3O6S
Molecular Weight561.47 g/mol
Exact Mass561.21
IUPAC Name—
SMILES[B]SOc1ccc(NCc2ccc(C(=O)OC)c(OC)c2)c(NC(=O)c2ccc(OCCN3CCCC3)cc2)c1
InChIInChI=1S/C29H32BN3O6S/c1-36-27-17-20(5-11-24(27)29(35)37-2)19-31-25-12-10-23(39-40-30)18-26(25)32-28(34)21-6-8-22(9-7-21)38-16-15-33-13-3-4-14-33/h5-12,17-18,31H,3-4,13-16,19H2,1-2H3,(H,32,34)
InChIKeyFYQOULFQPOXADT-UHFFFAOYSA-N
XLogP4.93
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.47
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 22986232?
The IUPAC name of CID 22986232 (CID 22986232) is not available.
What is the SMILES notation for CID 22986232?
The canonical SMILES for CID 22986232 is [B]SOc1ccc(NCc2ccc(C(=O)OC)c(OC)c2)c(NC(=O)c2ccc(OCCN3CCCC3)cc2)c1.
What is the InChIKey of CID 22986232?
The InChIKey is FYQOULFQPOXADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BN3O6S/c1-36-27-17-20(5-11-24(27)29(35)37-2)19-31-25-12-10-23(39-40-30)18-26(25)32-28(34)21-6-8-22(9-7-21)38-16-15-33-13-3-4-14-33/h5-12,17-18,31H,3-4,13-16,19H2,1-2H3,(H,32,34).
What are the key properties of CID 22986232?
CID 22986232 has a molecular weight of 561.47 g/mol, XLogP of 4.93, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 22986232 is sourced from PubChem (CID 22986232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).