CID 142862160

C36H33F3N3O5S+ — CID 142862160

IUPAC—
SMILESCc1noc(C)c1[SH+](=O)NCCN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C36H32F3N3O5S/c1-23-33(24(2)47-41-23)48(46)40-20-21-42(32(35(44)45)22-25-8-10-27(11-9-25)26-6-4-3-5-7-26)34(43)30-14-12-28(13-15-30)29-16-18-31(19-17-29)36(37,38)39/h3-19,32H,20-22H2,1-2H3,(H,40,46)(H,44,45)/p+1/t32-,48?/m0/s1
InChIKeyGWBVEKCAJQPOKU-CKYSKPARSA-O
MW676.74 g/mol
LogP7.04
Rot. Bonds12

About CID 142862160

CID 142862160 (PubChem CID 142862160) has the molecular formula C36H33F3N3O5S+ and a molecular weight of 676.74 g/mol.

Molecular Properties

Compound NameCID 142862160
PubChem CID142862160
Molecular FormulaC36H33F3N3O5S+
Molecular Weight676.74 g/mol
Exact Mass676.21
IUPAC Name—
SMILESCc1noc(C)c1[SH+](=O)NCCN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C36H32F3N3O5S/c1-23-33(24(2)47-41-23)48(46)40-20-21-42(32(35(44)45)22-25-8-10-27(11-9-25)26-6-4-3-5-7-26)34(43)30-14-12-28(13-15-30)29-16-18-31(19-17-29)36(37,38)39/h3-19,32H,20-22H2,1-2H3,(H,40,46)(H,44,45)/p+1/t32-,48?/m0/s1
InChIKeyGWBVEKCAJQPOKU-CKYSKPARSA-O
XLogP7.04
TPSA112.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.74
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[2-[(1-methylimidazol-4-yl)sulfonylamino]ethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58717794
2-[2-[[(1S)-1-carboxy-2-(4-phenylphenyl)ethyl]-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]ethylsulfamoyl]benzoic acid
CID 58717700
N-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]ethyl]-N-[(2S)-4-hydroxy-3-oxo-1-(4-phenylphenyl)pentan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 67556984
(2S)-2-[[(2R)-1-acetylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 11548993
(2S)-2-[(5-tert-butyl-2-hydroxyphenyl)methyl-(4-phenylbenzoyl)amino]-3-(4-phenylphenyl)propanoic acid
CID 58717737
(2S)-2-[[(2S)-1-(2-methoxycarbonylphenyl)sulfonylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58717955
N,5-dimethyl-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2-oxazole-4-carboxamide
CID 31619587
(2S)-2-[[5-tert-butyl-2-(4-phenylbenzoyl)oxyphenyl]methyl-(4-phenylbenzoyl)amino]-3-(4-phenylphenyl)propanoic acid
CID 58718014
(2S)-2-[[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58717566
(2S)-3-[4-(4-phenoxyphenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718059
N-benzyl-N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 83288859
(2S)-3-(4-phenylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718027

Frequently Asked Questions

What is the IUPAC name of CID 142862160?
The IUPAC name of CID 142862160 (CID 142862160) is not available.
What is the SMILES notation for CID 142862160?
The canonical SMILES for CID 142862160 is Cc1noc(C)c1[SH+](=O)NCCN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O.
What is the InChIKey of CID 142862160?
The InChIKey is GWBVEKCAJQPOKU-CKYSKPARSA-O. The full InChI is InChI=1S/C36H32F3N3O5S/c1-23-33(24(2)47-41-23)48(46)40-20-21-42(32(35(44)45)22-25-8-10-27(11-9-25)26-6-4-3-5-7-26)34(43)30-14-12-28(13-15-30)29-16-18-31(19-17-29)36(37,38)39/h3-19,32H,20-22H2,1-2H3,(H,40,46)(H,44,45)/p+1/t32-,48?/m0/s1.
What are the key properties of CID 142862160?
CID 142862160 has a molecular weight of 676.74 g/mol, XLogP of 7.04, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142862160 is sourced from PubChem (CID 142862160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).