tert-butyl (2S)-2-[[4-[4-[(5,7-dichloro-4-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate

C32H34Cl2N2O7S — CID 68714769

IUPACtert-butyl (2S)-2-[[4-[4-[(5,7-dichloro-4-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate
SMILESCOc1c(Cl)cc(Cl)c2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)cc4)cc3)c(C)c12
InChIInChI=1S/C32H34Cl2N2O7S/c1-17(2)26(31(38)43-32(4,5)6)36-44(39,40)22-14-10-20(11-15-22)19-8-12-21(13-9-19)35-30(37)27-18(3)25-28(41-7)23(33)16-24(34)29(25)42-27/h8-17,26,36H,1-7H3,(H,35,37)/t26-/m0/s1
InChIKeyHAKLRLGFDHJPIU-SANMLTNESA-N
MW661.60 g/mol
LogP7.62
Rot. Bonds9

About tert-butyl (2S)-2-[[4-[4-[(5,7-dichloro-4-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate

tert-butyl (2S)-2-[[4-[4-[(5,7-dichloro-4-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate (PubChem CID 68714769) has the molecular formula C32H34Cl2N2O7S and a molecular weight of 661.60 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-[4-[(5,7-dichloro-4-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[4-[4-[(5,7-dichloro-4-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate
PubChem CID68714769
Molecular FormulaC32H34Cl2N2O7S
Molecular Weight661.60 g/mol
Exact Mass660.15
IUPAC Nametert-butyl (2S)-2-[[4-[4-[(5,7-dichloro-4-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate
SMILESCOc1c(Cl)cc(Cl)c2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)cc4)cc3)c(C)c12
InChIInChI=1S/C32H34Cl2N2O7S/c1-17(2)26(31(38)43-32(4,5)6)36-44(39,40)22-14-10-20(11-15-22)19-8-12-21(13-9-19)35-30(37)27-18(3)25-28(41-7)23(33)16-24(34)29(25)42-27/h8-17,26,36H,1-7H3,(H,35,37)/t26-/m0/s1
InChIKeyHAKLRLGFDHJPIU-SANMLTNESA-N
XLogP7.62
TPSA123.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.60
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S)-2-[[4-[4-[(5,7-dichloro-4-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-2-[[4-[4-[(4-carbamoyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate
CID 148549309
tert-butyl (2S)-3-methyl-2-[[4-[4-[(5-methyl-1,3-benzoxazole-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoate
CID 68711043
tert-butyl 2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoate
CID 70212133
methyl 3-methyl-2-[[4-[4-[[3-methyl-4-(2-methylpropanoylamino)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoate
CID 68714704
tert-butyl (2S)-2-[[4-(4-aminophenyl)phenyl]sulfonylamino]-3-methylbutanoate
CID 10525284
methyl 3-methyl-2-[[4-[4-[[3-methyl-4-(3-nitrophenyl)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoate
CID 68714541
(2S)-3-methyl-2-[[4-[4-[(3-methyl-4-propan-2-yloxy-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid
CID 59788452
(2S)-2-[[4-[4-[(4-carbamoyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 11421461
tert-butyl 2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 54389295
(2S)-2-[[4-[4-[[4-[(Z)-3-methoxyprop-1-enyl]-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 11250112
methyl 2-[[4-[4-[[4-[2-(dimethylamino)ethoxy]-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate
CID 68716439
[2,6-dimethyl-4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl] 3-methyl-1-benzofuran-2-carboxylate
CID 68713904

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-[4-[(5,7-dichloro-4-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate?
The IUPAC name of tert-butyl (2S)-2-[[4-[4-[(5,7-dichloro-4-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate (CID 68714769) is tert-butyl (2S)-2-[[4-[4-[(5,7-dichloro-4-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[4-[4-[(5,7-dichloro-4-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-[[4-[4-[(5,7-dichloro-4-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate is COc1c(Cl)cc(Cl)c2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)cc4)cc3)c(C)c12.
What is the InChIKey of tert-butyl (2S)-2-[[4-[4-[(5,7-dichloro-4-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate?
The InChIKey is HAKLRLGFDHJPIU-SANMLTNESA-N. The full InChI is InChI=1S/C32H34Cl2N2O7S/c1-17(2)26(31(38)43-32(4,5)6)36-44(39,40)22-14-10-20(11-15-22)19-8-12-21(13-9-19)35-30(37)27-18(3)25-28(41-7)23(33)16-24(34)29(25)42-27/h8-17,26,36H,1-7H3,(H,35,37)/t26-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[4-[4-[(5,7-dichloro-4-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate?
tert-butyl (2S)-2-[[4-[4-[(5,7-dichloro-4-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate has a molecular weight of 661.60 g/mol, XLogP of 7.62, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[4-[4-[(5,7-dichloro-4-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 68714769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).