benzyl 4-[(4-cyclohexylphenyl)methyl-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]-1-hydroxyethyl]amino]-2-phenylmethoxybenzoate

C49H53N3O6S — CID 123250358

IUPACbenzyl 4-[(4-cyclohexylphenyl)methyl-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]-1-hydroxyethyl]amino]-2-phenylmethoxybenzoate
SMILESCN(C)c1cccc2c(S(=O)(=O)N(C)CC(O)N(Cc3ccc(C4CCCCC4)cc3)c3ccc(C(=O)OCc4ccccc4)c(OCc4ccccc4)c3)cccc12
InChIInChI=1S/C49H53N3O6S/c1-50(2)45-23-13-22-43-42(45)21-14-24-47(43)59(55,56)51(3)33-48(53)52(32-36-25-27-40(28-26-36)39-19-11-6-12-20-39)41-29-30-44(49(54)58-35-38-17-9-5-10-18-38)46(31-41)57-34-37-15-7-4-8-16-37/h4-5,7-10,13-18,21-31,39,48,53H,6,11-12,19-20,32-35H2,1-3H3
InChIKeySCVNMVMXPNMFFA-UHFFFAOYSA-N
MW812.05 g/mol
LogP9.54
Rot. Bonds16

About benzyl 4-[(4-cyclohexylphenyl)methyl-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]-1-hydroxyethyl]amino]-2-phenylmethoxybenzoate

benzyl 4-[(4-cyclohexylphenyl)methyl-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]-1-hydroxyethyl]amino]-2-phenylmethoxybenzoate (PubChem CID 123250358) has the molecular formula C49H53N3O6S and a molecular weight of 812.05 g/mol. Its IUPAC name is benzyl 4-[(4-cyclohexylphenyl)methyl-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]-1-hydroxyethyl]amino]-2-phenylmethoxybenzoate.

Molecular Properties

Compound Namebenzyl 4-[(4-cyclohexylphenyl)methyl-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]-1-hydroxyethyl]amino]-2-phenylmethoxybenzoate
PubChem CID123250358
Molecular FormulaC49H53N3O6S
Molecular Weight812.05 g/mol
Exact Mass811.37
IUPAC Namebenzyl 4-[(4-cyclohexylphenyl)methyl-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]-1-hydroxyethyl]amino]-2-phenylmethoxybenzoate
SMILESCN(C)c1cccc2c(S(=O)(=O)N(C)CC(O)N(Cc3ccc(C4CCCCC4)cc3)c3ccc(C(=O)OCc4ccccc4)c(OCc4ccccc4)c3)cccc12
InChIInChI=1S/C49H53N3O6S/c1-50(2)45-23-13-22-43-42(45)21-14-24-47(43)59(55,56)51(3)33-48(53)52(32-36-25-27-40(28-26-36)39-19-11-6-12-20-39)41-29-30-44(49(54)58-35-38-17-9-5-10-18-38)46(31-41)57-34-37-15-7-4-8-16-37/h4-5,7-10,13-18,21-31,39,48,53H,6,11-12,19-20,32-35H2,1-3H3
InChIKeySCVNMVMXPNMFFA-UHFFFAOYSA-N
XLogP9.54
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.05
LogP ≤ 59.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-[[(2R)-azetidine-2-carbonyl]-[[4-(oxolan-3-yl)phenyl]methyl]amino]-2-phenylmethoxybenzoate
CID 142404669
benzyl 5-[[3-(4-cyclohexylphenyl)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-phenylmethoxybenzoate
CID 90032889
N-[(4-cyclohexylphenyl)methyl]-N-[3-hydroxy-4-(hydroxymethyl)phenyl]-2-[methyl(naphthalen-1-ylsulfonyl)amino]acetamide
CID 123487377
(2R)-N-[(4-cyclohexylphenyl)methyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-N-[3-phenylmethoxy-4-(phenylmethoxycarbamoyl)phenyl]azetidine-2-carboxamide
CID 135242151
4-[(4-cyclohexylphenyl)methyl-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-3-carbonyl]amino]-2-phenylmethoxybenzoyl chloride
CID 135242154
4-cyclopropyl-2-phenylmethoxybenzoic acid
CID 162369981
1-O-benzyl 3-O-tert-butyl (3R)-pyrrolidine-1,3-dicarboxylate;benzyl 4-[(4-cyclohexylphenyl)methylamino]-2-phenylmethoxybenzoate;benzyl 4-[(4-cyclohexylphenyl)methyl-[(3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carbonyl]amino]-2-phenylmethoxybenzoate;tert-butyl (3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carboxylate;ethene;bis((3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carbonyl chloride);(3R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-3-carboxylic acid;(3R)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 158429824
cyclohexylazanium;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoate
CID 91872634
benzyl 4-[3-[methyl-(4-methylphenyl)sulfonylamino]-2-oxopropyl]-2-phenylmethoxybenzoate
CID 148968405
benzyl 2-(dimethylamino)benzoate
CID 58143131
4-[(5-cyclohexyl-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]-2-phenylmethoxybenzoic acid
CID 135241643
benzyl 4-[(4-fluorophenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-2-phenylmethoxybenzoate
CID 139539445

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(4-cyclohexylphenyl)methyl-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]-1-hydroxyethyl]amino]-2-phenylmethoxybenzoate?
The IUPAC name of benzyl 4-[(4-cyclohexylphenyl)methyl-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]-1-hydroxyethyl]amino]-2-phenylmethoxybenzoate (CID 123250358) is benzyl 4-[(4-cyclohexylphenyl)methyl-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]-1-hydroxyethyl]amino]-2-phenylmethoxybenzoate.
What is the SMILES notation for benzyl 4-[(4-cyclohexylphenyl)methyl-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]-1-hydroxyethyl]amino]-2-phenylmethoxybenzoate?
The canonical SMILES for benzyl 4-[(4-cyclohexylphenyl)methyl-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]-1-hydroxyethyl]amino]-2-phenylmethoxybenzoate is CN(C)c1cccc2c(S(=O)(=O)N(C)CC(O)N(Cc3ccc(C4CCCCC4)cc3)c3ccc(C(=O)OCc4ccccc4)c(OCc4ccccc4)c3)cccc12.
What is the InChIKey of benzyl 4-[(4-cyclohexylphenyl)methyl-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]-1-hydroxyethyl]amino]-2-phenylmethoxybenzoate?
The InChIKey is SCVNMVMXPNMFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H53N3O6S/c1-50(2)45-23-13-22-43-42(45)21-14-24-47(43)59(55,56)51(3)33-48(53)52(32-36-25-27-40(28-26-36)39-19-11-6-12-20-39)41-29-30-44(49(54)58-35-38-17-9-5-10-18-38)46(31-41)57-34-37-15-7-4-8-16-37/h4-5,7-10,13-18,21-31,39,48,53H,6,11-12,19-20,32-35H2,1-3H3.
What are the key properties of benzyl 4-[(4-cyclohexylphenyl)methyl-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]-1-hydroxyethyl]amino]-2-phenylmethoxybenzoate?
benzyl 4-[(4-cyclohexylphenyl)methyl-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]-1-hydroxyethyl]amino]-2-phenylmethoxybenzoate has a molecular weight of 812.05 g/mol, XLogP of 9.54, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(4-cyclohexylphenyl)methyl-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]-1-hydroxyethyl]amino]-2-phenylmethoxybenzoate is sourced from PubChem (CID 123250358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).