benzyl 5-[[3-(4-cyclohexylphenyl)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-phenylmethoxybenzoate

C43H39F5N2O6S — CID 90032889

IUPACbenzyl 5-[[3-(4-cyclohexylphenyl)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-phenylmethoxybenzoate
SMILESCN(C(Cc1ccc(C2CCCCC2)cc1)C(=O)Nc1ccc(OCc2ccccc2)c(C(=O)OCc2ccccc2)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C43H39F5N2O6S/c1-50(57(53,54)41-39(47)37(45)36(44)38(46)40(41)48)34(23-27-17-19-31(20-18-27)30-15-9-4-10-16-30)42(51)49-32-21-22-35(55-25-28-11-5-2-6-12-28)33(24-32)43(52)56-26-29-13-7-3-8-14-29/h2-3,5-8,11-14,17-22,24,30,34H,4,9-10,15-16,23,25-26H2,1H3,(H,49,51)
InChIKeyNHGKLEICGGPRQP-UHFFFAOYSA-N
MW806.85 g/mol
LogP9.24
Rot. Bonds14

About benzyl 5-[[3-(4-cyclohexylphenyl)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-phenylmethoxybenzoate

benzyl 5-[[3-(4-cyclohexylphenyl)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-phenylmethoxybenzoate (PubChem CID 90032889) has the molecular formula C43H39F5N2O6S and a molecular weight of 806.85 g/mol. Its IUPAC name is benzyl 5-[[3-(4-cyclohexylphenyl)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-phenylmethoxybenzoate.

Molecular Properties

Compound Namebenzyl 5-[[3-(4-cyclohexylphenyl)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-phenylmethoxybenzoate
PubChem CID90032889
Molecular FormulaC43H39F5N2O6S
Molecular Weight806.85 g/mol
Exact Mass806.24
IUPAC Namebenzyl 5-[[3-(4-cyclohexylphenyl)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-phenylmethoxybenzoate
SMILESCN(C(Cc1ccc(C2CCCCC2)cc1)C(=O)Nc1ccc(OCc2ccccc2)c(C(=O)OCc2ccccc2)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C43H39F5N2O6S/c1-50(57(53,54)41-39(47)37(45)36(44)38(46)40(41)48)34(23-27-17-19-31(20-18-27)30-15-9-4-10-16-30)42(51)49-32-21-22-35(55-25-28-11-5-2-6-12-28)33(24-32)43(52)56-26-29-13-7-3-8-14-29/h2-3,5-8,11-14,17-22,24,30,34H,4,9-10,15-16,23,25-26H2,1H3,(H,49,51)
InChIKeyNHGKLEICGGPRQP-UHFFFAOYSA-N
XLogP9.24
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.85
LogP ≤ 59.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-[[3-(4-cyclohexylphenyl)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-phenylmethoxybenzoate?
The IUPAC name of benzyl 5-[[3-(4-cyclohexylphenyl)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-phenylmethoxybenzoate (CID 90032889) is benzyl 5-[[3-(4-cyclohexylphenyl)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-phenylmethoxybenzoate.
What is the SMILES notation for benzyl 5-[[3-(4-cyclohexylphenyl)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-phenylmethoxybenzoate?
The canonical SMILES for benzyl 5-[[3-(4-cyclohexylphenyl)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-phenylmethoxybenzoate is CN(C(Cc1ccc(C2CCCCC2)cc1)C(=O)Nc1ccc(OCc2ccccc2)c(C(=O)OCc2ccccc2)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of benzyl 5-[[3-(4-cyclohexylphenyl)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-phenylmethoxybenzoate?
The InChIKey is NHGKLEICGGPRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39F5N2O6S/c1-50(57(53,54)41-39(47)37(45)36(44)38(46)40(41)48)34(23-27-17-19-31(20-18-27)30-15-9-4-10-16-30)42(51)49-32-21-22-35(55-25-28-11-5-2-6-12-28)33(24-32)43(52)56-26-29-13-7-3-8-14-29/h2-3,5-8,11-14,17-22,24,30,34H,4,9-10,15-16,23,25-26H2,1H3,(H,49,51).
What are the key properties of benzyl 5-[[3-(4-cyclohexylphenyl)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-phenylmethoxybenzoate?
benzyl 5-[[3-(4-cyclohexylphenyl)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-phenylmethoxybenzoate has a molecular weight of 806.85 g/mol, XLogP of 9.24, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[[3-(4-cyclohexylphenyl)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-phenylmethoxybenzoate is sourced from PubChem (CID 90032889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).