benzyl 4-[(4-tert-butylphenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfinylamino]acetyl]amino]-2-phenylmethoxybenzoate

C44H48N2O5S — CID 141470589

IUPACbenzyl 4-[(4-tert-butylphenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfinylamino]acetyl]amino]-2-phenylmethoxybenzoate
SMILESCc1cc(C)c(S(=O)N(C)CC(=O)N(Cc2ccc(C(C)(C)C)cc2)c2ccc(C(=O)OCc3ccccc3)c(OCc3ccccc3)c2)c(C)c1
InChIInChI=1S/C44H48N2O5S/c1-31-24-32(2)42(33(3)25-31)52(49)45(7)28-41(47)46(27-34-18-20-37(21-19-34)44(4,5)6)38-22-23-39(43(48)51-30-36-16-12-9-13-17-36)40(26-38)50-29-35-14-10-8-11-15-35/h8-26H,27-30H2,1-7H3
InChIKeyNWFMFNDOQCFELA-UHFFFAOYSA-N
MW716.94 g/mol
LogP9.03
Rot. Bonds13

About benzyl 4-[(4-tert-butylphenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfinylamino]acetyl]amino]-2-phenylmethoxybenzoate

benzyl 4-[(4-tert-butylphenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfinylamino]acetyl]amino]-2-phenylmethoxybenzoate (PubChem CID 141470589) has the molecular formula C44H48N2O5S and a molecular weight of 716.94 g/mol. Its IUPAC name is benzyl 4-[(4-tert-butylphenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfinylamino]acetyl]amino]-2-phenylmethoxybenzoate.

Molecular Properties

Compound Namebenzyl 4-[(4-tert-butylphenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfinylamino]acetyl]amino]-2-phenylmethoxybenzoate
PubChem CID141470589
Molecular FormulaC44H48N2O5S
Molecular Weight716.94 g/mol
Exact Mass716.33
IUPAC Namebenzyl 4-[(4-tert-butylphenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfinylamino]acetyl]amino]-2-phenylmethoxybenzoate
SMILESCc1cc(C)c(S(=O)N(C)CC(=O)N(Cc2ccc(C(C)(C)C)cc2)c2ccc(C(=O)OCc3ccccc3)c(OCc3ccccc3)c2)c(C)c1
InChIInChI=1S/C44H48N2O5S/c1-31-24-32(2)42(33(3)25-31)52(49)45(7)28-41(47)46(27-34-18-20-37(21-19-34)44(4,5)6)38-22-23-39(43(48)51-30-36-16-12-9-13-17-36)40(26-38)50-29-35-14-10-8-11-15-35/h8-26H,27-30H2,1-7H3
InChIKeyNWFMFNDOQCFELA-UHFFFAOYSA-N
XLogP9.03
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.94
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 4-[[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]-2-phenylmethoxybenzoate
CID 126744089
1,2,3,4,5-pentafluoro-6-[[2-[N-[(4-fluorophenyl)methyl]-3-phenylmethoxy-4-phenylmethoxycarbonylanilino]-2-oxoethyl]-sulfinatoamino]benzene
CID 126744074
benzyl 4-[(4-fluorophenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-2-phenylmethoxybenzoate
CID 139539445
benzyl 4-[furan-2-ylmethyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-phenylmethoxybenzoate
CID 126744080
[4-[(3-phenylmethoxy-4-phenylmethoxycarbonyl-N-(2,2,2-trifluoroacetyl)anilino)methyl]phenyl]boronic acid
CID 142404737
benzyl 4-[3-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfanylamino]prop-1-en-2-yl-(naphthalen-2-ylmethyl)amino]-2-phenylmethoxybenzoate
CID 139539505
benzyl 2,4-dimethylbenzoate;dihydrochloride
CID 156703415
benzyl 4-[[(2R)-azetidine-2-carbonyl]-[[4-(oxolan-3-yl)phenyl]methyl]amino]-2-phenylmethoxybenzoate
CID 142404669
butyl 4-[benzyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-butoxybenzoate
CID 118554196
benzyl 4-chloro-2-phenylmethoxybenzoate
CID 66989997
benzyl 4-[3-[methyl-(4-methylphenyl)sulfonylamino]-2-oxopropyl]-2-phenylmethoxybenzoate
CID 148968405
4-[[4-(4-carbamoylphenyl)-3-phenylphenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-phenylmethoxybenzoic acid
CID 123837422

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(4-tert-butylphenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfinylamino]acetyl]amino]-2-phenylmethoxybenzoate?
The IUPAC name of benzyl 4-[(4-tert-butylphenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfinylamino]acetyl]amino]-2-phenylmethoxybenzoate (CID 141470589) is benzyl 4-[(4-tert-butylphenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfinylamino]acetyl]amino]-2-phenylmethoxybenzoate.
What is the SMILES notation for benzyl 4-[(4-tert-butylphenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfinylamino]acetyl]amino]-2-phenylmethoxybenzoate?
The canonical SMILES for benzyl 4-[(4-tert-butylphenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfinylamino]acetyl]amino]-2-phenylmethoxybenzoate is Cc1cc(C)c(S(=O)N(C)CC(=O)N(Cc2ccc(C(C)(C)C)cc2)c2ccc(C(=O)OCc3ccccc3)c(OCc3ccccc3)c2)c(C)c1.
What is the InChIKey of benzyl 4-[(4-tert-butylphenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfinylamino]acetyl]amino]-2-phenylmethoxybenzoate?
The InChIKey is NWFMFNDOQCFELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48N2O5S/c1-31-24-32(2)42(33(3)25-31)52(49)45(7)28-41(47)46(27-34-18-20-37(21-19-34)44(4,5)6)38-22-23-39(43(48)51-30-36-16-12-9-13-17-36)40(26-38)50-29-35-14-10-8-11-15-35/h8-26H,27-30H2,1-7H3.
What are the key properties of benzyl 4-[(4-tert-butylphenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfinylamino]acetyl]amino]-2-phenylmethoxybenzoate?
benzyl 4-[(4-tert-butylphenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfinylamino]acetyl]amino]-2-phenylmethoxybenzoate has a molecular weight of 716.94 g/mol, XLogP of 9.03, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(4-tert-butylphenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfinylamino]acetyl]amino]-2-phenylmethoxybenzoate is sourced from PubChem (CID 141470589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).