tert-butyl (4S)-2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylsulfanylpyrrolidine-1-carboxylate

C41H46N6O4S — CID 129108095

IUPACtert-butyl (4S)-2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylsulfanylpyrrolidine-1-carboxylate
SMILESCS[C@H]1CC(c2nc3c(ccc4cc(-c5ccc6c(ccc7[nH]c([C@@H]8CCCN8C(=O)OC(C)(C)C)nc76)c5)ccc43)[nH]2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C41H46N6O4S/c1-40(2,3)50-38(48)46-18-8-9-32(46)36-42-30-16-12-25-19-23(10-14-28(25)34(30)44-36)24-11-15-29-26(20-24)13-17-31-35(29)45-37(43-31)33-21-27(52-7)22-47(33)39(49)51-41(4,5)6/h10-17,19-20,27,32-33H,8-9,18,21-22H2,1-7H3,(H,42,44)(H,43,45)/t27-,32-,33?/m0/s1
InChIKeyUJKNIPNABIUZGJ-JIDAYYRESA-N
MW718.92 g/mol
LogP9.90
Rot. Bonds4

About tert-butyl (4S)-2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylsulfanylpyrrolidine-1-carboxylate

tert-butyl (4S)-2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylsulfanylpyrrolidine-1-carboxylate (PubChem CID 129108095) has the molecular formula C41H46N6O4S and a molecular weight of 718.92 g/mol. Its IUPAC name is tert-butyl (4S)-2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylsulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylsulfanylpyrrolidine-1-carboxylate
PubChem CID129108095
Molecular FormulaC41H46N6O4S
Molecular Weight718.92 g/mol
Exact Mass718.33
IUPAC Nametert-butyl (4S)-2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylsulfanylpyrrolidine-1-carboxylate
SMILESCS[C@H]1CC(c2nc3c(ccc4cc(-c5ccc6c(ccc7[nH]c([C@@H]8CCCN8C(=O)OC(C)(C)C)nc76)c5)ccc43)[nH]2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C41H46N6O4S/c1-40(2,3)50-38(48)46-18-8-9-32(46)36-42-30-16-12-25-19-23(10-14-28(25)34(30)44-36)24-11-15-29-26(20-24)13-17-31-35(29)45-37(43-31)33-21-27(52-7)22-47(33)39(49)51-41(4,5)6/h10-17,19-20,27,32-33H,8-9,18,21-22H2,1-7H3,(H,42,44)(H,43,45)/t27-,32-,33?/m0/s1
InChIKeyUJKNIPNABIUZGJ-JIDAYYRESA-N
XLogP9.90
TPSA116.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.92
LogP ≤ 59.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 2-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylsulfanylpyrrolidine-1-carboxylate
CID 77335396
tert-butyl 3,3-dimethyl-5-[7-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-1,3-azasilolidine-1-carboxylate
CID 78103041
methyl N-[2-[2-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 77335397
tert-butyl 2-[6-[6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 66982100
methyl N-[(1R)-2-[(2S,4S)-2-[7-[2-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 139299159
tert-butyl 2-[6-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610695
tert-butyl 3,3-dimethyl-5-[7-[4-[2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-1,3-azasilolidine-1-carboxylate
CID 78102704
tert-butyl (2S,4R)-4-(methoxymethyl)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylate
CID 122450858
methyl N-[1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 139299190
tert-butyl (2S,4S)-4-methyl-2-[7-(2-trimethylsilylethynyl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 58384738
tert-butyl (2S,3aS,6aS)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 122450852
tert-butyl (2S)-2-[5-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67681915

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylsulfanylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylsulfanylpyrrolidine-1-carboxylate (CID 129108095) is tert-butyl (4S)-2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylsulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylsulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylsulfanylpyrrolidine-1-carboxylate is CS[C@H]1CC(c2nc3c(ccc4cc(-c5ccc6c(ccc7[nH]c([C@@H]8CCCN8C(=O)OC(C)(C)C)nc76)c5)ccc43)[nH]2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (4S)-2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylsulfanylpyrrolidine-1-carboxylate?
The InChIKey is UJKNIPNABIUZGJ-JIDAYYRESA-N. The full InChI is InChI=1S/C41H46N6O4S/c1-40(2,3)50-38(48)46-18-8-9-32(46)36-42-30-16-12-25-19-23(10-14-28(25)34(30)44-36)24-11-15-29-26(20-24)13-17-31-35(29)45-37(43-31)33-21-27(52-7)22-47(33)39(49)51-41(4,5)6/h10-17,19-20,27,32-33H,8-9,18,21-22H2,1-7H3,(H,42,44)(H,43,45)/t27-,32-,33?/m0/s1.
What are the key properties of tert-butyl (4S)-2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylsulfanylpyrrolidine-1-carboxylate?
tert-butyl (4S)-2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylsulfanylpyrrolidine-1-carboxylate has a molecular weight of 718.92 g/mol, XLogP of 9.90, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylsulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 129108095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).