CID 157375584

C23H37B2N3O9 — CID 157375584

IUPAC—
SMILES[B]CONC(CCC)C(O)C(=O)NCC(=O)OCc1ccccc1.[B]CONC(CCC)C(O)C(=O)O
InChIInChI=1S/C16H23BN2O5.C7H14BNO4/c1-2-6-13(19-24-11-17)15(21)16(22)18-9-14(20)23-10-12-7-4-3-5-8-12;1-2-3-5(9-13-4-8)6(10)7(11)12/h3-5,7-8,13,15,19,21H,2,6,9-11H2,1H3,(H,18,22);5-6,9-10H,2-4H2,1H3,(H,11,12)
InChIKeyXOYMQBVEJFMHQM-UHFFFAOYSA-N
MW521.19 g/mol
LogP-0.73
Rot. Bonds18

About CID 157375584

CID 157375584 (PubChem CID 157375584) has the molecular formula C23H37B2N3O9 and a molecular weight of 521.19 g/mol.

Molecular Properties

Compound NameCID 157375584
PubChem CID157375584
Molecular FormulaC23H37B2N3O9
Molecular Weight521.19 g/mol
Exact Mass521.27
IUPAC Name—
SMILES[B]CONC(CCC)C(O)C(=O)NCC(=O)OCc1ccccc1.[B]CONC(CCC)C(O)C(=O)O
InChIInChI=1S/C16H23BN2O5.C7H14BNO4/c1-2-6-13(19-24-11-17)15(21)16(22)18-9-14(20)23-10-12-7-4-3-5-8-12;1-2-3-5(9-13-4-8)6(10)7(11)12/h3-5,7-8,13,15,19,21H,2,6,9-11H2,1H3,(H,18,22);5-6,9-10H,2-4H2,1H3,(H,11,12)
InChIKeyXOYMQBVEJFMHQM-UHFFFAOYSA-N
XLogP-0.73
TPSA175.68 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.19
LogP ≤ 5-0.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 157375584?
The IUPAC name of CID 157375584 (CID 157375584) is not available.
What is the SMILES notation for CID 157375584?
The canonical SMILES for CID 157375584 is [B]CONC(CCC)C(O)C(=O)NCC(=O)OCc1ccccc1.[B]CONC(CCC)C(O)C(=O)O.
What is the InChIKey of CID 157375584?
The InChIKey is XOYMQBVEJFMHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BN2O5.C7H14BNO4/c1-2-6-13(19-24-11-17)15(21)16(22)18-9-14(20)23-10-12-7-4-3-5-8-12;1-2-3-5(9-13-4-8)6(10)7(11)12/h3-5,7-8,13,15,19,21H,2,6,9-11H2,1H3,(H,18,22);5-6,9-10H,2-4H2,1H3,(H,11,12).
What are the key properties of CID 157375584?
CID 157375584 has a molecular weight of 521.19 g/mol, XLogP of -0.73, 18 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157375584 is sourced from PubChem (CID 157375584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).