benzyl 4-[furan-2-ylmethyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-phenylmethoxybenzoate

C38H38N2O7S — CID 126744080

IUPACbenzyl 4-[furan-2-ylmethyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-phenylmethoxybenzoate
SMILESCc1cc(C)c(S(=O)(=O)N(C)CC(=O)N(Cc2ccco2)c2ccc(C(=O)OCc3ccccc3)c(OCc3ccccc3)c2)c(C)c1
InChIInChI=1S/C38H38N2O7S/c1-27-20-28(2)37(29(3)21-27)48(43,44)39(4)24-36(41)40(23-33-16-11-19-45-33)32-17-18-34(38(42)47-26-31-14-9-6-10-15-31)35(22-32)46-25-30-12-7-5-8-13-30/h5-22H,23-26H2,1-4H3
InChIKeyCXMQLBZBWUJKIX-UHFFFAOYSA-N
MW666.80 g/mol
LogP6.99
Rot. Bonds13

About benzyl 4-[furan-2-ylmethyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-phenylmethoxybenzoate

benzyl 4-[furan-2-ylmethyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-phenylmethoxybenzoate (PubChem CID 126744080) has the molecular formula C38H38N2O7S and a molecular weight of 666.80 g/mol. Its IUPAC name is benzyl 4-[furan-2-ylmethyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-phenylmethoxybenzoate.

Molecular Properties

Compound Namebenzyl 4-[furan-2-ylmethyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-phenylmethoxybenzoate
PubChem CID126744080
Molecular FormulaC38H38N2O7S
Molecular Weight666.80 g/mol
Exact Mass666.24
IUPAC Namebenzyl 4-[furan-2-ylmethyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-phenylmethoxybenzoate
SMILESCc1cc(C)c(S(=O)(=O)N(C)CC(=O)N(Cc2ccco2)c2ccc(C(=O)OCc3ccccc3)c(OCc3ccccc3)c2)c(C)c1
InChIInChI=1S/C38H38N2O7S/c1-27-20-28(2)37(29(3)21-27)48(43,44)39(4)24-36(41)40(23-33-16-11-19-45-33)32-17-18-34(38(42)47-26-31-14-9-6-10-15-31)35(22-32)46-25-30-12-7-5-8-13-30/h5-22H,23-26H2,1-4H3
InChIKeyCXMQLBZBWUJKIX-UHFFFAOYSA-N
XLogP6.99
TPSA106.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.80
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
benzyl 4-[(4-tert-butylphenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfinylamino]acetyl]amino]-2-phenylmethoxybenzoate
CID 141470589
butyl 4-[benzyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-butoxybenzoate
CID 118554196
N-(furan-2-ylmethyl)-2-[methyl-(4-methylphenyl)sulfonylamino]-N-phenylacetamide
CID 18100578
benzyl 4-[3-[methyl-(4-methylphenyl)sulfonylamino]-2-oxopropyl]-2-phenylmethoxybenzoate
CID 148968405
benzyl 4-[(4-fluorophenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-2-phenylmethoxybenzoate
CID 139539445
4-[[4-(4-carbamoylphenyl)-3-phenylphenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-phenylmethoxybenzoic acid
CID 123837422
N-(furan-2-ylmethyl)-2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 1085413
1,2,3,4,5-pentafluoro-6-[[2-[N-[(4-fluorophenyl)methyl]-3-phenylmethoxy-4-phenylmethoxycarbonylanilino]-2-oxoethyl]-sulfinatoamino]benzene
CID 126744074
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
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 2-(4-phenylmethoxyphenoxy)acetate
CID 9139034

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[furan-2-ylmethyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-phenylmethoxybenzoate?
The IUPAC name of benzyl 4-[furan-2-ylmethyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-phenylmethoxybenzoate (CID 126744080) is benzyl 4-[furan-2-ylmethyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-phenylmethoxybenzoate.
What is the SMILES notation for benzyl 4-[furan-2-ylmethyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-phenylmethoxybenzoate?
The canonical SMILES for benzyl 4-[furan-2-ylmethyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-phenylmethoxybenzoate is Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)N(Cc2ccco2)c2ccc(C(=O)OCc3ccccc3)c(OCc3ccccc3)c2)c(C)c1.
What is the InChIKey of benzyl 4-[furan-2-ylmethyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-phenylmethoxybenzoate?
The InChIKey is CXMQLBZBWUJKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N2O7S/c1-27-20-28(2)37(29(3)21-27)48(43,44)39(4)24-36(41)40(23-33-16-11-19-45-33)32-17-18-34(38(42)47-26-31-14-9-6-10-15-31)35(22-32)46-25-30-12-7-5-8-13-30/h5-22H,23-26H2,1-4H3.
What are the key properties of benzyl 4-[furan-2-ylmethyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-phenylmethoxybenzoate?
benzyl 4-[furan-2-ylmethyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-phenylmethoxybenzoate has a molecular weight of 666.80 g/mol, XLogP of 6.99, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[furan-2-ylmethyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-phenylmethoxybenzoate is sourced from PubChem (CID 126744080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).