tert-butyl (2S)-2-[6-[(E)-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]but-2-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

C36H46N6O4 — CID 59470760

IUPACtert-butyl (2S)-2-[6-[(E)-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]but-2-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(C/C=C/Cc3ccc4nc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]c4c3)cc2[nH]1
InChIInChI=1S/C36H46N6O4/c1-35(2,3)45-33(43)41-19-9-13-29(41)31-37-25-17-15-23(21-27(25)39-31)11-7-8-12-24-16-18-26-28(22-24)40-32(38-26)30-14-10-20-42(30)34(44)46-36(4,5)6/h7-8,15-18,21-22,29-30H,9-14,19-20H2,1-6H3,(H,37,39)(H,38,40)/b8-7+/t29-,30-/m0/s1
InChIKeyAHZLQQGFRGPADM-ZBXTUFDUSA-N
MW626.80 g/mol
LogP7.92
Rot. Bonds6

About tert-butyl (2S)-2-[6-[(E)-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]but-2-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[6-[(E)-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]but-2-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 59470760) has the molecular formula C36H46N6O4 and a molecular weight of 626.80 g/mol. Its IUPAC name is tert-butyl (2S)-2-[6-[(E)-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]but-2-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[6-[(E)-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]but-2-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID59470760
Molecular FormulaC36H46N6O4
Molecular Weight626.80 g/mol
Exact Mass626.36
IUPAC Nametert-butyl (2S)-2-[6-[(E)-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]but-2-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(C/C=C/Cc3ccc4nc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]c4c3)cc2[nH]1
InChIInChI=1S/C36H46N6O4/c1-35(2,3)45-33(43)41-19-9-13-29(41)31-37-25-17-15-23(21-27(25)39-31)11-7-8-12-24-16-18-26-28(22-24)40-32(38-26)30-14-10-20-42(30)34(44)46-36(4,5)6/h7-8,15-18,21-22,29-30H,9-14,19-20H2,1-6H3,(H,37,39)(H,38,40)/b8-7+/t29-,30-/m0/s1
InChIKeyAHZLQQGFRGPADM-ZBXTUFDUSA-N
XLogP7.92
TPSA116.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.80
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

C,C'-Dimethyl N,N'-(tricyclo(8.2.2.24,7)hexadeca-4,6,10,12,13,15-hexaene-5,11-diylbis(1H-benzimidazole-6,2-diyl((2S,3aS,7aS)-octahydro-1H-indole-2,1-diyl)((1S)-1-(1-methylethyl)-2-oxo-2,1-ethanediyl)))bis(carbamate)
CID 71474517
8-[5-(4-Fluorophenyl)-1H-benzimidazol-2-yl]-3-phenyl-1-oxa-3,8-diazaspiro-[4.5]decan-2-one
CID 25071620
methyl N-[(1S)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 46234211
methyl N-[(1S)-1-[(2S)-2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 46892884
methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 46893797
methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenazin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 46909538
methyl N-[(1S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 49868745
((S)-1-[(S)-2-[5-(4'-{2-[(S)-1-((S)-2-methoxycarbonylamino-3-methyl-butyryl)-pyrrolidin-2-yl]-3H-benzoimidazol-5-yl]-biphenyl-4-yl)-1H-imidazol-2-yl]-pyrrolidine-1-carbonyl}-2-methyl-propyl)-carbamic acid methyl ester
CID 49868881
methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 49870258
methyl N-[(2S)-1-[(2S)-2-[6-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 49870775
methyl N-[(1S)-1-[(2S)-2-[5-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4,4-difluoro-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 50913104
methyl N-[(1S)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 50913397

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[6-[(E)-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]but-2-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[6-[(E)-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]but-2-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 59470760) is tert-butyl (2S)-2-[6-[(E)-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]but-2-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[6-[(E)-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]but-2-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[6-[(E)-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]but-2-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(C/C=C/Cc3ccc4nc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]c4c3)cc2[nH]1.
What is the InChIKey of tert-butyl (2S)-2-[6-[(E)-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]but-2-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is AHZLQQGFRGPADM-ZBXTUFDUSA-N. The full InChI is InChI=1S/C36H46N6O4/c1-35(2,3)45-33(43)41-19-9-13-29(41)31-37-25-17-15-23(21-27(25)39-31)11-7-8-12-24-16-18-26-28(22-24)40-32(38-26)30-14-10-20-42(30)34(44)46-36(4,5)6/h7-8,15-18,21-22,29-30H,9-14,19-20H2,1-6H3,(H,37,39)(H,38,40)/b8-7+/t29-,30-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[6-[(E)-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]but-2-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[6-[(E)-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]but-2-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 626.80 g/mol, XLogP of 7.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[6-[(E)-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]but-2-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59470760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).