tert-butyl (2S,5S)-2-methyl-5-[6-[4-[2-[(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-thieno[2,3-d]imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

C38H46N6O4S — CID 89491578

IUPACtert-butyl (2S,5S)-2-methyl-5-[6-[4-[2-[(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-thieno[2,3-d]imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESC[C@H]1CC(c2nc3sc(-c4ccc(-c5ccc6nc([C@@H]7CC[C@H](C)N7C(=O)OC(C)(C)C)[nH]c6c5)cc4)cc3[nH]2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C38H46N6O4S/c1-21-17-30(43(20-21)35(45)47-37(3,4)5)33-41-28-19-31(49-34(28)42-33)24-12-10-23(11-13-24)25-14-15-26-27(18-25)40-32(39-26)29-16-9-22(2)44(29)36(46)48-38(6,7)8/h10-15,18-19,21-22,29-30H,9,16-17,20H2,1-8H3,(H,39,40)(H,41,42)/t21-,22-,29-,30?/m0/s1
InChIKeyIQMITPAMOLCWCK-YLVGPOMMSA-N
MW682.89 g/mol
LogP9.61
Rot. Bonds4

About tert-butyl (2S,5S)-2-methyl-5-[6-[4-[2-[(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-thieno[2,3-d]imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S,5S)-2-methyl-5-[6-[4-[2-[(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-thieno[2,3-d]imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 89491578) has the molecular formula C38H46N6O4S and a molecular weight of 682.89 g/mol. Its IUPAC name is tert-butyl (2S,5S)-2-methyl-5-[6-[4-[2-[(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-thieno[2,3-d]imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-2-methyl-5-[6-[4-[2-[(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-thieno[2,3-d]imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID89491578
Molecular FormulaC38H46N6O4S
Molecular Weight682.89 g/mol
Exact Mass682.33
IUPAC Nametert-butyl (2S,5S)-2-methyl-5-[6-[4-[2-[(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-thieno[2,3-d]imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESC[C@H]1CC(c2nc3sc(-c4ccc(-c5ccc6nc([C@@H]7CC[C@H](C)N7C(=O)OC(C)(C)C)[nH]c6c5)cc4)cc3[nH]2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C38H46N6O4S/c1-21-17-30(43(20-21)35(45)47-37(3,4)5)33-41-28-19-31(49-34(28)42-33)24-12-10-23(11-13-24)25-14-15-26-27(18-25)40-32(39-26)29-16-9-22(2)44(29)36(46)48-38(6,7)8/h10-15,18-19,21-22,29-30H,9,16-17,20H2,1-8H3,(H,39,40)(H,41,42)/t21-,22-,29-,30?/m0/s1
InChIKeyIQMITPAMOLCWCK-YLVGPOMMSA-N
XLogP9.61
TPSA116.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.89
LogP ≤ 59.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S,5S)-2-methyl-5-[6-[4-[2-[(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-thieno[2,3-d]imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate
CID 67384224
tert-butyl (2S,4S)-4-methyl-2-[6-[5-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-benzoxazol-6-yl]thieno[3,2-b]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 67384793
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 4-methyl-2-[5-[4-[4-(1H-thieno[2,3-d]imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 123162330
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
tert-butyl (2S,4S)-4-methyl-2-[6-[7-[7-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 90201492
tert-butyl 4-methyl-2-[5-[4-[5-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 123240026
tert-butyl (2S,4S)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-methylpyrrolidine-1-carboxylate
CID 67398387
tert-butyl (2R,3R,5S)-5-[6-[2-[2-[(2S,4R,5R)-4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinoxalin-6-yl]-1H-benzimidazol-2-yl]-2,3-dimethylpyrrolidine-1-carboxylate
CID 131967591
tert-butyl (2S,4S)-4-cyclopropyl-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate
CID 89488290
(2S,4S)-4-methyl-2-[5-[4-[4-[2-[(2R,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 67397336
tert-butyl 2-[5-fluoro-4-[4-[4-[5-fluoro-2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate
CID 75991858

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-2-methyl-5-[6-[4-[2-[(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-thieno[2,3-d]imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-2-methyl-5-[6-[4-[2-[(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-thieno[2,3-d]imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 89491578) is tert-butyl (2S,5S)-2-methyl-5-[6-[4-[2-[(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-thieno[2,3-d]imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-2-methyl-5-[6-[4-[2-[(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-thieno[2,3-d]imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-2-methyl-5-[6-[4-[2-[(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-thieno[2,3-d]imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is C[C@H]1CC(c2nc3sc(-c4ccc(-c5ccc6nc([C@@H]7CC[C@H](C)N7C(=O)OC(C)(C)C)[nH]c6c5)cc4)cc3[nH]2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S,5S)-2-methyl-5-[6-[4-[2-[(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-thieno[2,3-d]imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is IQMITPAMOLCWCK-YLVGPOMMSA-N. The full InChI is InChI=1S/C38H46N6O4S/c1-21-17-30(43(20-21)35(45)47-37(3,4)5)33-41-28-19-31(49-34(28)42-33)24-12-10-23(11-13-24)25-14-15-26-27(18-25)40-32(39-26)29-16-9-22(2)44(29)36(46)48-38(6,7)8/h10-15,18-19,21-22,29-30H,9,16-17,20H2,1-8H3,(H,39,40)(H,41,42)/t21-,22-,29-,30?/m0/s1.
What are the key properties of tert-butyl (2S,5S)-2-methyl-5-[6-[4-[2-[(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-thieno[2,3-d]imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S,5S)-2-methyl-5-[6-[4-[2-[(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-thieno[2,3-d]imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 682.89 g/mol, XLogP of 9.61, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-2-methyl-5-[6-[4-[2-[(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-thieno[2,3-d]imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 89491578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).