CID 22088963

C33H35BN2O6 — CID 22088963

IUPAC—
SMILES[B]C(=O)N1C(Cc2ccccc2)C(C(O)C(Cc2ccccc2)C(=O)N2C(=O)OC(c3ccccc3)C2C)OC1(C)C
InChIInChI=1S/C33H35BN2O6/c1-21-28(24-17-11-6-12-18-24)41-32(40)35(21)30(38)25(19-22-13-7-4-8-14-22)27(37)29-26(20-23-15-9-5-10-16-23)36(31(34)39)33(2,3)42-29/h4-18,21,25-29,37H,19-20H2,1-3H3
InChIKeyOCBKEOQONIZPQI-UHFFFAOYSA-N
MW566.46 g/mol
LogP4.65
Rot. Bonds8

About CID 22088963

CID 22088963 (PubChem CID 22088963) has the molecular formula C33H35BN2O6 and a molecular weight of 566.46 g/mol.

Molecular Properties

Compound NameCID 22088963
PubChem CID22088963
Molecular FormulaC33H35BN2O6
Molecular Weight566.46 g/mol
Exact Mass566.26
IUPAC Name—
SMILES[B]C(=O)N1C(Cc2ccccc2)C(C(O)C(Cc2ccccc2)C(=O)N2C(=O)OC(c3ccccc3)C2C)OC1(C)C
InChIInChI=1S/C33H35BN2O6/c1-21-28(24-17-11-6-12-18-24)41-32(40)35(21)30(38)25(19-22-13-7-4-8-14-22)27(37)29-26(20-23-15-9-5-10-16-23)36(31(34)39)33(2,3)42-29/h4-18,21,25-29,37H,19-20H2,1-3H3
InChIKeyOCBKEOQONIZPQI-UHFFFAOYSA-N
XLogP4.65
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.46
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S)-3-[(2S,3R)-2-benzyl-4-(benzylamino)-3-hydroxybutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 15714296
(4R,5S)-3-[(2R,3S)-3-hydroxy-2-methylpentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 10469525
(4R,5S)-3-[(2R,3S)-3-hydroxy-2,4-dimethylpentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 12684921
(4S,5R)-4-benzyl-5-[(1R,2S)-2-carboxy-1-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 23577877
benzyl N-[(2S)-2-benzyl-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-3-oxopropyl]carbamate
CID 10838182
(4R,5S)-4-methyl-3-[2-[4-(2-methylpropyl)phenyl]acetyl]-5-phenyl-1,3-oxazolidin-2-one
CID 11573880
(4R,5S)-3-[(2R)-2-hydroxypent-4-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 13461729
(4R,5S)-3-[(2R,3R)-3-hydroxy-2-methyl-4-phenylmethoxybutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 11176533
(4R,5S)-3-[(2S)-2-methoxy-3-phenylmethoxypropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 10981479
(4S,5R)-3-[(2S)-2-fluoro-3,3-dimethylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 135055387
tert-butyl N-[(E,2S,5R)-5-benzyl-6-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-6-oxo-1-phenylhex-3-en-2-yl]carbamate
CID 11713764
4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carboxamide
CID 57349112

Frequently Asked Questions

What is the IUPAC name of CID 22088963?
The IUPAC name of CID 22088963 (CID 22088963) is not available.
What is the SMILES notation for CID 22088963?
The canonical SMILES for CID 22088963 is [B]C(=O)N1C(Cc2ccccc2)C(C(O)C(Cc2ccccc2)C(=O)N2C(=O)OC(c3ccccc3)C2C)OC1(C)C.
What is the InChIKey of CID 22088963?
The InChIKey is OCBKEOQONIZPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35BN2O6/c1-21-28(24-17-11-6-12-18-24)41-32(40)35(21)30(38)25(19-22-13-7-4-8-14-22)27(37)29-26(20-23-15-9-5-10-16-23)36(31(34)39)33(2,3)42-29/h4-18,21,25-29,37H,19-20H2,1-3H3.
What are the key properties of CID 22088963?
CID 22088963 has a molecular weight of 566.46 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 22088963 is sourced from PubChem (CID 22088963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).