CID 58756744

C27H30BN2O2 — CID 58756744

IUPAC—
SMILESO=C(C[B]Cc1ccccc1)NCCCCCC(=O)Nc1cccc(-c2ccccc2)c1
InChIInChI=1S/C27H30BN2O2/c31-26(30-25-16-10-15-24(19-25)23-13-6-2-7-14-23)17-8-3-9-18-29-27(32)21-28-20-22-11-4-1-5-12-22/h1-2,4-7,10-16,19H,3,8-9,17-18,20-21H2,(H,29,32)(H,30,31)
InChIKeyFLWMSKLCLFYKSC-UHFFFAOYSA-N
MW425.36 g/mol
LogP5.29
Rot. Bonds12

About CID 58756744

CID 58756744 (PubChem CID 58756744) has the molecular formula C27H30BN2O2 and a molecular weight of 425.36 g/mol.

Molecular Properties

Compound NameCID 58756744
PubChem CID58756744
Molecular FormulaC27H30BN2O2
Molecular Weight425.36 g/mol
Exact Mass425.24
IUPAC Name—
SMILESO=C(C[B]Cc1ccccc1)NCCCCCC(=O)Nc1cccc(-c2ccccc2)c1
InChIInChI=1S/C27H30BN2O2/c31-26(30-25-16-10-15-24(19-25)23-13-6-2-7-14-23)17-8-3-9-18-29-27(32)21-28-20-22-11-4-1-5-12-22/h1-2,4-7,10-16,19H,3,8-9,17-18,20-21H2,(H,29,32)(H,30,31)
InChIKeyFLWMSKLCLFYKSC-UHFFFAOYSA-N
XLogP5.29
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.36
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfinylacetic acid
CID 11952973
6-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-N-(3-phenylphenyl)hexanamide
CID 69386598
6-[[2-[[4-(hydroxymethyl)phenyl]methoxy]acetyl]amino]-N-(3-phenylphenyl)hexanamide
CID 11952976
6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-N-(3-phenylphenyl)hexanamide
CID 69384583
6-[[2-(furan-3-ylmethoxy)acetyl]amino]-N-(3-phenylphenyl)hexanamide
CID 11953017
N-(3-phenylphenyl)-5-(sulfamoylamino)pentanamide
CID 44591286
N,N'-bis[3-[(2-phenylacetyl)amino]phenyl]nonanediamide
CID 17235933
N,N'-bis[3-(benzylcarbamoyl)phenyl]nonanediamide
CID 43887216
N-[6-oxo-6-[3-(6-oxo-1H-pyridazin-3-yl)anilino]hexyl]benzamide
CID 108747772
N-phenyl-5-[(2-sulfanylacetyl)amino]pentanamide
CID 11623126
N-hydroxy-6-[[2-(4-phenylphenyl)acetyl]amino]hexanamide
CID 42599942
methyl 2-hydroxy-3-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfanylpropanoate;6-[[2-[(4-methylsulfanylphenyl)methylsulfanyl]acetyl]amino]-N-(3-phenylphenyl)hexanamide
CID 162187442

Frequently Asked Questions

What is the IUPAC name of CID 58756744?
The IUPAC name of CID 58756744 (CID 58756744) is not available.
What is the SMILES notation for CID 58756744?
The canonical SMILES for CID 58756744 is O=C(C[B]Cc1ccccc1)NCCCCCC(=O)Nc1cccc(-c2ccccc2)c1.
What is the InChIKey of CID 58756744?
The InChIKey is FLWMSKLCLFYKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BN2O2/c31-26(30-25-16-10-15-24(19-25)23-13-6-2-7-14-23)17-8-3-9-18-29-27(32)21-28-20-22-11-4-1-5-12-22/h1-2,4-7,10-16,19H,3,8-9,17-18,20-21H2,(H,29,32)(H,30,31).
What are the key properties of CID 58756744?
CID 58756744 has a molecular weight of 425.36 g/mol, XLogP of 5.29, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58756744 is sourced from PubChem (CID 58756744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).