CID 59357001

C30H30BNO4S2 — CID 59357001

IUPAC—
SMILES[B]C(=O)N[C@@H](Cc1ccccc1)C(=O)OCCCCCCOc1ccc(-c2ccc(-c3cccs3)s2)cc1
InChIInChI=1S/C30H30BNO4S2/c31-30(34)32-25(21-22-9-4-3-5-10-22)29(33)36-19-7-2-1-6-18-35-24-14-12-23(13-15-24)26-16-17-28(38-26)27-11-8-20-37-27/h3-5,8-17,20,25H,1-2,6-7,18-19,21H2,(H,32,34)/t25-/m0/s1
InChIKeyJZYCPMUPDPAGOB-VWLOTQADSA-N
MW543.52 g/mol
LogP7.12
Rot. Bonds14

About CID 59357001

CID 59357001 (PubChem CID 59357001) has the molecular formula C30H30BNO4S2 and a molecular weight of 543.52 g/mol.

Molecular Properties

Compound NameCID 59357001
PubChem CID59357001
Molecular FormulaC30H30BNO4S2
Molecular Weight543.52 g/mol
Exact Mass543.17
IUPAC Name—
SMILES[B]C(=O)N[C@@H](Cc1ccccc1)C(=O)OCCCCCCOc1ccc(-c2ccc(-c3cccs3)s2)cc1
InChIInChI=1S/C30H30BNO4S2/c31-30(34)32-25(21-22-9-4-3-5-10-22)29(33)36-19-7-2-1-6-18-35-24-14-12-23(13-15-24)26-16-17-28(38-26)27-11-8-20-37-27/h3-5,8-17,20,25H,1-2,6-7,18-19,21H2,(H,32,34)/t25-/m0/s1
InChIKeyJZYCPMUPDPAGOB-VWLOTQADSA-N
XLogP7.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.52
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

ethane;6-(4-methylphenoxy)hexyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 143732524
methyl (2S)-3-phenyl-2-(4-thiophen-2-ylphenoxy)propanoate
CID 11151915
octyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
CID 56675782
8-(4-phenylmethoxyphenoxy)octyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 16720424
2-(4-methylphenoxy)ethyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 8578888
N-[(2S)-1-oxo-1-(2-phenoxyethylamino)-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 32933462
hexyl 2-benzamido-3-phenylpropanoate
CID 569464
nonyl 3-phenyl-2-(propoxycarbonylamino)propanoate
CID 6423362
N-[(2S)-1-[2-(4-methoxyphenoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 24504234
octyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 20836705
decyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 6420858
octyl 2-[[3-[(1-octoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-5-[[(2S)-1-octoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropanoate
CID 59129614

Frequently Asked Questions

What is the IUPAC name of CID 59357001?
The IUPAC name of CID 59357001 (CID 59357001) is not available.
What is the SMILES notation for CID 59357001?
The canonical SMILES for CID 59357001 is [B]C(=O)N[C@@H](Cc1ccccc1)C(=O)OCCCCCCOc1ccc(-c2ccc(-c3cccs3)s2)cc1.
What is the InChIKey of CID 59357001?
The InChIKey is JZYCPMUPDPAGOB-VWLOTQADSA-N. The full InChI is InChI=1S/C30H30BNO4S2/c31-30(34)32-25(21-22-9-4-3-5-10-22)29(33)36-19-7-2-1-6-18-35-24-14-12-23(13-15-24)26-16-17-28(38-26)27-11-8-20-37-27/h3-5,8-17,20,25H,1-2,6-7,18-19,21H2,(H,32,34)/t25-/m0/s1.
What are the key properties of CID 59357001?
CID 59357001 has a molecular weight of 543.52 g/mol, XLogP of 7.12, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59357001 is sourced from PubChem (CID 59357001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).