tert-butyl (2S)-2-[6-[(E)-1-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]prop-1-en-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

C35H44N6O4S — CID 129068024

IUPACtert-butyl (2S)-2-[6-[(E)-1-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]prop-1-en-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESC/C(=C\c1ccc(-c2cnc([C@@H]3CCCN3C(=O)OC(C)(C)C)[nH]2)s1)c1ccc2nc([C@@H]3CCCN3C(=O)OC(C)(C)C)[nH]c2c1
InChIInChI=1S/C35H44N6O4S/c1-21(22-12-14-24-25(19-22)38-31(37-24)28-11-9-17-41(28)33(43)45-35(5,6)7)18-23-13-15-29(46-23)26-20-36-30(39-26)27-10-8-16-40(27)32(42)44-34(2,3)4/h12-15,18-20,27-28H,8-11,16-17H2,1-7H3,(H,36,39)(H,37,38)/b21-18+/t27-,28-/m0/s1
InChIKeyBYKFGPMAZGPFRW-KEIGDXAUSA-N
MW644.84 g/mol
LogP8.72
Rot. Bonds5

About tert-butyl (2S)-2-[6-[(E)-1-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]prop-1-en-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[6-[(E)-1-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]prop-1-en-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 129068024) has the molecular formula C35H44N6O4S and a molecular weight of 644.84 g/mol. Its IUPAC name is tert-butyl (2S)-2-[6-[(E)-1-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]prop-1-en-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[6-[(E)-1-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]prop-1-en-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID129068024
Molecular FormulaC35H44N6O4S
Molecular Weight644.84 g/mol
Exact Mass644.31
IUPAC Nametert-butyl (2S)-2-[6-[(E)-1-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]prop-1-en-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESC/C(=C\c1ccc(-c2cnc([C@@H]3CCCN3C(=O)OC(C)(C)C)[nH]2)s1)c1ccc2nc([C@@H]3CCCN3C(=O)OC(C)(C)C)[nH]c2c1
InChIInChI=1S/C35H44N6O4S/c1-21(22-12-14-24-25(19-22)38-31(37-24)28-11-9-17-41(28)33(43)45-35(5,6)7)18-23-13-15-29(46-23)26-20-36-30(39-26)27-10-8-16-40(27)32(42)44-34(2,3)4/h12-15,18-20,27-28H,8-11,16-17H2,1-7H3,(H,36,39)(H,37,38)/b21-18+/t27-,28-/m0/s1
InChIKeyBYKFGPMAZGPFRW-KEIGDXAUSA-N
XLogP8.72
TPSA116.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.84
LogP ≤ 58.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S)-2-[6-[(E)-1-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]prop-1-en-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-[6-[(E)-1-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]prop-1-en-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 155068683
tert-butyl (2S)-2-[6-[5-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 67991457
tert-butyl (2S)-2-[5-(5-methylthiophen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 155068661
tert-butyl 2-[6-[5-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]-2-pyridinyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 123246812
tert-butyl (2S)-2-[6-[3-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]prop-1-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;sulfane
CID 158010392
tert-butyl (2S)-2-[6-(2-chloroacetyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59237071
2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 66982317
tert-butyl (2S)-2-hydroxy-2-[6-[(E)-3-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]prop-2-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 129068073
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 (2S)-2-[6-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cinnolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 70648905
tert-butyl (2S)-2-[6-[2-[2,3,5,6-tetradeuterio-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59481364
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[6-[(E)-1-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]prop-1-en-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[6-[(E)-1-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]prop-1-en-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 129068024) is tert-butyl (2S)-2-[6-[(E)-1-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]prop-1-en-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[6-[(E)-1-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]prop-1-en-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[6-[(E)-1-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]prop-1-en-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is C/C(=C\c1ccc(-c2cnc([C@@H]3CCCN3C(=O)OC(C)(C)C)[nH]2)s1)c1ccc2nc([C@@H]3CCCN3C(=O)OC(C)(C)C)[nH]c2c1.
What is the InChIKey of tert-butyl (2S)-2-[6-[(E)-1-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]prop-1-en-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is BYKFGPMAZGPFRW-KEIGDXAUSA-N. The full InChI is InChI=1S/C35H44N6O4S/c1-21(22-12-14-24-25(19-22)38-31(37-24)28-11-9-17-41(28)33(43)45-35(5,6)7)18-23-13-15-29(46-23)26-20-36-30(39-26)27-10-8-16-40(27)32(42)44-34(2,3)4/h12-15,18-20,27-28H,8-11,16-17H2,1-7H3,(H,36,39)(H,37,38)/b21-18+/t27-,28-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[6-[(E)-1-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]prop-1-en-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[6-[(E)-1-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]prop-1-en-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 644.84 g/mol, XLogP of 8.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[6-[(E)-1-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]prop-1-en-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 129068024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).