tert-butyl (2S)-2-[5-[8-hydroxy-4-methoxy-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C35H42N6O6S2 — CID 59611525

IUPACtert-butyl (2S)-2-[5-[8-hydroxy-4-methoxy-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCOc1c2cc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)sc2c(O)c2cc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)sc12
InChIInChI=1S/C35H42N6O6S2/c1-34(2,3)46-32(43)40-12-8-10-22(40)30-36-16-20(38-30)24-14-18-26(42)28-19(27(45-7)29(18)49-24)15-25(48-28)21-17-37-31(39-21)23-11-9-13-41(23)33(44)47-35(4,5)6/h14-17,22-23,42H,8-13H2,1-7H3,(H,36,38)(H,37,39)/t22-,23-/m0/s1
InChIKeyAZONKFNKLNLSCP-GOTSBHOMSA-N
MW706.89 g/mol
LogP8.75
Rot. Bonds5

About tert-butyl (2S)-2-[5-[8-hydroxy-4-methoxy-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[8-hydroxy-4-methoxy-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 59611525) has the molecular formula C35H42N6O6S2 and a molecular weight of 706.89 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[8-hydroxy-4-methoxy-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[8-hydroxy-4-methoxy-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID59611525
Molecular FormulaC35H42N6O6S2
Molecular Weight706.89 g/mol
Exact Mass706.26
IUPAC Nametert-butyl (2S)-2-[5-[8-hydroxy-4-methoxy-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCOc1c2cc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)sc2c(O)c2cc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)sc12
InChIInChI=1S/C35H42N6O6S2/c1-34(2,3)46-32(43)40-12-8-10-22(40)30-36-16-20(38-30)24-14-18-26(42)28-19(27(45-7)29(18)49-24)15-25(48-28)21-17-37-31(39-21)23-11-9-13-41(23)33(44)47-35(4,5)6/h14-17,22-23,42H,8-13H2,1-7H3,(H,36,38)(H,37,39)/t22-,23-/m0/s1
InChIKeyAZONKFNKLNLSCP-GOTSBHOMSA-N
XLogP8.75
TPSA145.90 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.89
LogP ≤ 58.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (2S)-2-[5-[8-hydroxy-4-methoxy-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-[5-(5-methylthiophen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 155068661
tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59611584
methyl N-[(1S)-2-[(2S)-2-[5-[4,8-dimethoxy-2-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 123892198
tert-butyl (2S)-2-[5-(5-bromo-1,3-thiazol-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 58427078
tert-butyl 2-[5-[4-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 138469664
tert-butyl (2S)-2-[4-[5-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]thiophen-2-yl]cyclopenta-1,3-dien-1-yl]pyrrolidine-1-carboxylate
CID 58516300
tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610504
tert-butyl (2R)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67507030
tert-butyl 2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 66780708
tert-butyl 2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 58501743
tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;hydrobromide
CID 66720422
(2S)-2-[5-[3-[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 68608639

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[8-hydroxy-4-methoxy-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-[8-hydroxy-4-methoxy-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 59611525) is tert-butyl (2S)-2-[5-[8-hydroxy-4-methoxy-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-[8-hydroxy-4-methoxy-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-[8-hydroxy-4-methoxy-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is COc1c2cc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)sc2c(O)c2cc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)sc12.
What is the InChIKey of tert-butyl (2S)-2-[5-[8-hydroxy-4-methoxy-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is AZONKFNKLNLSCP-GOTSBHOMSA-N. The full InChI is InChI=1S/C35H42N6O6S2/c1-34(2,3)46-32(43)40-12-8-10-22(40)30-36-16-20(38-30)24-14-18-26(42)28-19(27(45-7)29(18)49-24)15-25(48-28)21-17-37-31(39-21)23-11-9-13-41(23)33(44)47-35(4,5)6/h14-17,22-23,42H,8-13H2,1-7H3,(H,36,38)(H,37,39)/t22-,23-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-[8-hydroxy-4-methoxy-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-[8-hydroxy-4-methoxy-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 706.89 g/mol, XLogP of 8.75, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-[8-hydroxy-4-methoxy-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59611525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).