tert-butyl 2-[2-[2-[[4-[[(2S,3R)-2-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-5,5-dimethyloxolan-3-yl]methyl]anilino]methyl]phenyl]-2-oxoethyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate

C49H64N2O7S2 — CID 162127047

IUPACtert-butyl 2-[2-[2-[[4-[[(2S,3R)-2-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-5,5-dimethyloxolan-3-yl]methyl]anilino]methyl]phenyl]-2-oxoethyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@H]2OC(C)(C)C[C@H]2Cc2ccc(NCc3ccccc3C(=O)Cc3sc4c(c3C(=O)OC(C)(C)C)CC(C)(C)CC4)cc2)cc1
InChIInChI=1S/C49H64N2O7S2/c1-32(2)30-51(60(54,55)38-21-19-37(56-10)20-22-38)31-42-35(27-49(8,9)57-42)25-33-15-17-36(18-16-33)50-29-34-13-11-12-14-39(34)41(52)26-44-45(46(53)58-47(3,4)5)40-28-48(6,7)24-23-43(40)59-44/h11-22,32,35,42,50H,23-31H2,1-10H3/t35-,42-/m1/s1
InChIKeyRNYGDOUEXTZGIK-KKMSLZIYSA-N
MW857.19 g/mol
LogP10.34
Rot. Bonds16

About tert-butyl 2-[2-[2-[[4-[[(2S,3R)-2-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-5,5-dimethyloxolan-3-yl]methyl]anilino]methyl]phenyl]-2-oxoethyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate

tert-butyl 2-[2-[2-[[4-[[(2S,3R)-2-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-5,5-dimethyloxolan-3-yl]methyl]anilino]methyl]phenyl]-2-oxoethyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate (PubChem CID 162127047) has the molecular formula C49H64N2O7S2 and a molecular weight of 857.19 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-[[4-[[(2S,3R)-2-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-5,5-dimethyloxolan-3-yl]methyl]anilino]methyl]phenyl]-2-oxoethyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[2-[[4-[[(2S,3R)-2-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-5,5-dimethyloxolan-3-yl]methyl]anilino]methyl]phenyl]-2-oxoethyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate
PubChem CID162127047
Molecular FormulaC49H64N2O7S2
Molecular Weight857.19 g/mol
Exact Mass856.42
IUPAC Nametert-butyl 2-[2-[2-[[4-[[(2S,3R)-2-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-5,5-dimethyloxolan-3-yl]methyl]anilino]methyl]phenyl]-2-oxoethyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@H]2OC(C)(C)C[C@H]2Cc2ccc(NCc3ccccc3C(=O)Cc3sc4c(c3C(=O)OC(C)(C)C)CC(C)(C)CC4)cc2)cc1
InChIInChI=1S/C49H64N2O7S2/c1-32(2)30-51(60(54,55)38-21-19-37(56-10)20-22-38)31-42-35(27-49(8,9)57-42)25-33-15-17-36(18-16-33)50-29-34-13-11-12-14-39(34)41(52)26-44-45(46(53)58-47(3,4)5)40-28-48(6,7)24-23-43(40)59-44/h11-22,32,35,42,50H,23-31H2,1-10H3/t35-,42-/m1/s1
InChIKeyRNYGDOUEXTZGIK-KKMSLZIYSA-N
XLogP10.34
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.19
LogP ≤ 510.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[2-[2-[[4-[[(2S,3R)-2-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-5,5-dimethyloxolan-3-yl]methyl]anilino]methyl]phenyl]-2-oxoethyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

tert-butyl (4S,5R)-4-[[4-[[5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-1-benzothiophen-2-yl]methylamino]phenyl]methyl]-5-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 130403549
N-[[(2S,3R)-3-[[4-[[1-[2-(3-tert-butyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenyl]azetidin-3-yl]amino]phenyl]methyl]-5,5-dimethyloxolan-2-yl]methyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
CID 130398766
2-[2-[[4-[(2R,3R)-2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]anilino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403740
tert-butyl (4S,5R)-4-[[4-[2-(3-butoxycarbonyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)ethyl]phenyl]methyl]-2,2-dimethyl-5-[[2-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]methyl]-1,3-oxazolidine-3-carboxylate
CID 130239568
2-[2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]anilino]methyl]naphthalen-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130240342
2-[2-[2-[[4-[(2R,3S)-2-[2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxy]-2-oxoethyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]anilino]methyl]phenyl]-2-oxoethyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid;2-[2-[[4-[(2R,3S)-2-[2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxy]-2-oxoethyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]anilino]methyl]-4-(2-oxopyrrolidin-1-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid;2-[[3-[(3S)-1-[4-[(2R,3S)-2-[2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxy]-2-oxoethyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenyl]pyrrolidin-3-yl]oxynaphthalene-2-carbonyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 158511911
2-[2-[[4-[(2R,3S)-2-[2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxy]-2-oxoethyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]anilino]methyl]-4-naphthalen-2-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 158224942
2-[[2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl]benzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130239363
2-[2-[[4-[(2R,3S)-2-[2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxy]-2-oxoethyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]anilino]methyl]-4-(2-oxopyrrolidin-1-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 158511913
2-[2-[[4-[(2S,3R)-2-[[(3aS,4aR,8S,8aR,8bR)-1,2,3a,4a,5,6,7,8,8a,8b-decahydrofuro[2,3-b][1]benzofuran-8-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403742
2-[2-[[4-[(2R,3S)-2-[2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxy]-2-oxoethyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]anilino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-indazole-3-carboxylic acid
CID 160589811
tert-butyl (4S,5R)-5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-2,2-dimethyl-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 59997382

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[2-[[4-[[(2S,3R)-2-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-5,5-dimethyloxolan-3-yl]methyl]anilino]methyl]phenyl]-2-oxoethyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate?
The IUPAC name of tert-butyl 2-[2-[2-[[4-[[(2S,3R)-2-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-5,5-dimethyloxolan-3-yl]methyl]anilino]methyl]phenyl]-2-oxoethyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate (CID 162127047) is tert-butyl 2-[2-[2-[[4-[[(2S,3R)-2-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-5,5-dimethyloxolan-3-yl]methyl]anilino]methyl]phenyl]-2-oxoethyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[2-[[4-[[(2S,3R)-2-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-5,5-dimethyloxolan-3-yl]methyl]anilino]methyl]phenyl]-2-oxoethyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[2-[[4-[[(2S,3R)-2-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-5,5-dimethyloxolan-3-yl]methyl]anilino]methyl]phenyl]-2-oxoethyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@H]2OC(C)(C)C[C@H]2Cc2ccc(NCc3ccccc3C(=O)Cc3sc4c(c3C(=O)OC(C)(C)C)CC(C)(C)CC4)cc2)cc1.
What is the InChIKey of tert-butyl 2-[2-[2-[[4-[[(2S,3R)-2-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-5,5-dimethyloxolan-3-yl]methyl]anilino]methyl]phenyl]-2-oxoethyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate?
The InChIKey is RNYGDOUEXTZGIK-KKMSLZIYSA-N. The full InChI is InChI=1S/C49H64N2O7S2/c1-32(2)30-51(60(54,55)38-21-19-37(56-10)20-22-38)31-42-35(27-49(8,9)57-42)25-33-15-17-36(18-16-33)50-29-34-13-11-12-14-39(34)41(52)26-44-45(46(53)58-47(3,4)5)40-28-48(6,7)24-23-43(40)59-44/h11-22,32,35,42,50H,23-31H2,1-10H3/t35-,42-/m1/s1.
What are the key properties of tert-butyl 2-[2-[2-[[4-[[(2S,3R)-2-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-5,5-dimethyloxolan-3-yl]methyl]anilino]methyl]phenyl]-2-oxoethyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate?
tert-butyl 2-[2-[2-[[4-[[(2S,3R)-2-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-5,5-dimethyloxolan-3-yl]methyl]anilino]methyl]phenyl]-2-oxoethyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate has a molecular weight of 857.19 g/mol, XLogP of 10.34, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[2-[[4-[[(2S,3R)-2-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-5,5-dimethyloxolan-3-yl]methyl]anilino]methyl]phenyl]-2-oxoethyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 162127047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).