[4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]phenyl]boronic acid

C35H33BF6N2O5S — CID 156851753

IUPAC[4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]phenyl]boronic acid
SMILESCC(C)(C)c1cc(CN(C(=O)CN(Cc2ccccc2F)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c2ccc(B(O)O)cc2)cc(C2CC2)c1
InChIInChI=1S/C35H33BF6N2O5S/c1-35(2,3)24-15-20(14-23(16-24)21-8-9-21)17-44(26-12-10-25(11-13-26)36(46)47)28(45)19-43(18-22-6-4-5-7-27(22)37)50(48,49)34-32(41)30(39)29(38)31(40)33(34)42/h4-7,10-16,21,46-47H,8-9,17-19H2,1-3H3
InChIKeyREVVWTBCRPUYBE-UHFFFAOYSA-N
MW718.53 g/mol
LogP5.80
Rot. Bonds11

About [4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]phenyl]boronic acid

[4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]phenyl]boronic acid (PubChem CID 156851753) has the molecular formula C35H33BF6N2O5S and a molecular weight of 718.53 g/mol. Its IUPAC name is [4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]phenyl]boronic acid
PubChem CID156851753
Molecular FormulaC35H33BF6N2O5S
Molecular Weight718.53 g/mol
Exact Mass718.21
IUPAC Name[4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]phenyl]boronic acid
SMILESCC(C)(C)c1cc(CN(C(=O)CN(Cc2ccccc2F)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c2ccc(B(O)O)cc2)cc(C2CC2)c1
InChIInChI=1S/C35H33BF6N2O5S/c1-35(2,3)24-15-20(14-23(16-24)21-8-9-21)17-44(26-12-10-25(11-13-26)36(46)47)28(45)19-43(18-22-6-4-5-7-27(22)37)50(48,49)34-32(41)30(39)29(38)31(40)33(34)42/h4-7,10-16,21,46-47H,8-9,17-19H2,1-3H3
InChIKeyREVVWTBCRPUYBE-UHFFFAOYSA-N
XLogP5.80
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.53
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-cyclopropylbenzoic acid
CID 156851875
4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-methylbenzoic acid
CID 156851826
3-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5-tetrafluoro-6-methylphenyl)sulfonylamino]acetyl]amino]-4-cyclopropyloxybenzoic acid
CID 156851842
4-[[2-[(2-bromo-3,4,5,6-tetrafluorophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]acetyl]-[(3-tert-butyl-5-cyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid
CID 162751764
4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(3-fluoro-4-pyridinyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-methoxybenzoic acid
CID 156851924
4-[(2,6-ditert-butyl-4-pyridinyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid
CID 156851786
4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-methylbenzoic acid
CID 156851831
N-[(2,6-ditert-butyl-4-pyridinyl)methyl]-N-[4-(dihydroxymethyl)-3-hydroxyphenyl]-2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetamide
CID 166728175
4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[(3R)-3-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]butanoyl]amino]-3-methoxybenzoic acid
CID 156851773
3-cyclopropyl-4-[(3,5-dicyclopropylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]benzoic acid
CID 168753099
4-[[2-[(2-bromo-3,4,5,6-tetrafluorophenyl)sulfonyl-[(2-cyanophenyl)methyl]amino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid
CID 162751740
4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-(oxolan-3-yloxy)benzoic acid
CID 156851685

Frequently Asked Questions

What is the IUPAC name of [4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]phenyl]boronic acid?
The IUPAC name of [4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]phenyl]boronic acid (CID 156851753) is [4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]phenyl]boronic acid.
What is the SMILES notation for [4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]phenyl]boronic acid?
The canonical SMILES for [4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]phenyl]boronic acid is CC(C)(C)c1cc(CN(C(=O)CN(Cc2ccccc2F)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c2ccc(B(O)O)cc2)cc(C2CC2)c1.
What is the InChIKey of [4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]phenyl]boronic acid?
The InChIKey is REVVWTBCRPUYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33BF6N2O5S/c1-35(2,3)24-15-20(14-23(16-24)21-8-9-21)17-44(26-12-10-25(11-13-26)36(46)47)28(45)19-43(18-22-6-4-5-7-27(22)37)50(48,49)34-32(41)30(39)29(38)31(40)33(34)42/h4-7,10-16,21,46-47H,8-9,17-19H2,1-3H3.
What are the key properties of [4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]phenyl]boronic acid?
[4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]phenyl]boronic acid has a molecular weight of 718.53 g/mol, XLogP of 5.80, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]phenyl]boronic acid is sourced from PubChem (CID 156851753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).