1-O-benzyl 4-O-tert-butyl (2S)-2-[6-[2-[2-[(2S)-1-phenylmethoxycarbonylpiperidin-2-yl]-3H-indol-6-yl]ethynyl]-1H-benzimidazol-2-yl]piperazine-1,4-dicarboxylate

C47H48N6O6 — CID 58348778

IUPAC1-O-benzyl 4-O-tert-butyl (2S)-2-[6-[2-[2-[(2S)-1-phenylmethoxycarbonylpiperidin-2-yl]-3H-indol-6-yl]ethynyl]-1H-benzimidazol-2-yl]piperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)[C@H](c2nc3ccc(C#Cc4ccc5c(c4)N=C([C@@H]4CCCCN4C(=O)OCc4ccccc4)C5)cc3[nH]2)C1
InChIInChI=1S/C47H48N6O6/c1-47(2,3)59-44(54)51-24-25-53(46(56)58-31-35-14-8-5-9-15-35)42(29-51)43-49-37-22-20-33(27-39(37)50-43)18-17-32-19-21-36-28-40(48-38(36)26-32)41-16-10-11-23-52(41)45(55)57-30-34-12-6-4-7-13-34/h4-9,12-15,19-22,26-27,41-42H,10-11,16,23-25,28-31H2,1-3H3,(H,49,50)/t41-,42-/m0/s1
InChIKeyNHERIFYKZNAOKO-COCZKOEFSA-N
MW792.94 g/mol
LogP8.71
Rot. Bonds6

About 1-O-benzyl 4-O-tert-butyl (2S)-2-[6-[2-[2-[(2S)-1-phenylmethoxycarbonylpiperidin-2-yl]-3H-indol-6-yl]ethynyl]-1H-benzimidazol-2-yl]piperazine-1,4-dicarboxylate

1-O-benzyl 4-O-tert-butyl (2S)-2-[6-[2-[2-[(2S)-1-phenylmethoxycarbonylpiperidin-2-yl]-3H-indol-6-yl]ethynyl]-1H-benzimidazol-2-yl]piperazine-1,4-dicarboxylate (PubChem CID 58348778) has the molecular formula C47H48N6O6 and a molecular weight of 792.94 g/mol. Its IUPAC name is 1-O-benzyl 4-O-tert-butyl (2S)-2-[6-[2-[2-[(2S)-1-phenylmethoxycarbonylpiperidin-2-yl]-3H-indol-6-yl]ethynyl]-1H-benzimidazol-2-yl]piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 4-O-tert-butyl (2S)-2-[6-[2-[2-[(2S)-1-phenylmethoxycarbonylpiperidin-2-yl]-3H-indol-6-yl]ethynyl]-1H-benzimidazol-2-yl]piperazine-1,4-dicarboxylate
PubChem CID58348778
Molecular FormulaC47H48N6O6
Molecular Weight792.94 g/mol
Exact Mass792.36
IUPAC Name1-O-benzyl 4-O-tert-butyl (2S)-2-[6-[2-[2-[(2S)-1-phenylmethoxycarbonylpiperidin-2-yl]-3H-indol-6-yl]ethynyl]-1H-benzimidazol-2-yl]piperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)[C@H](c2nc3ccc(C#Cc4ccc5c(c4)N=C([C@@H]4CCCCN4C(=O)OCc4ccccc4)C5)cc3[nH]2)C1
InChIInChI=1S/C47H48N6O6/c1-47(2,3)59-44(54)51-24-25-53(46(56)58-31-35-14-8-5-9-15-35)42(29-51)43-49-37-22-20-33(27-39(37)50-43)18-17-32-19-21-36-28-40(48-38(36)26-32)41-16-10-11-23-52(41)45(55)57-30-34-12-6-4-7-13-34/h4-9,12-15,19-22,26-27,41-42H,10-11,16,23-25,28-31H2,1-3H3,(H,49,50)/t41-,42-/m0/s1
InChIKeyNHERIFYKZNAOKO-COCZKOEFSA-N
XLogP8.71
TPSA129.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.94
LogP ≤ 58.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-O-benzyl 4-O-tert-butyl (2S)-2-[6-[2-[2-[(2S)-1-phenylmethoxycarbonylpiperidin-2-yl]-3H-indol-6-yl]ethynyl]-1H-benzimidazol-2-yl]piperazine-1,4-dicarboxylate with MolForge

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Related Compounds

2-[6-[4-[2-(1-phenylmethoxycarbonylpiperidin-2-yl)-3H-benzimidazol-5-yl]but-1-en-3-ynyl]-1H-benzimidazol-2-yl]piperidine-1-carboxylic acid
CID 173062561
benzyl (2S)-2-[6-[2-[4-[2-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 89491865
benzyl N-[2-methyl-1-[(2S)-2-[6-[2-[2-[(2S)-1-[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 58348763
tert-butyl (2S)-2-[4-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58384766
methyl N-[(2S)-1-[(2S)-2-[6-[2-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58348677
benzyl 2-[6-(4-cyanophenyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 68553080
benzyl 2-(6-propyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate
CID 91032110
benzyl (2S)-2-[6-[4-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 25262213
tert-butyl 2-[6-(2-iodosulfanylethynyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 144601486
tert-butyl (2S)-2-[6-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]buta-1,3-diynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 143939555
tert-butyl (2S)-2-(5-ethynyl-3H-indol-2-yl)pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-(6-ethynyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 160615539
benzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[6-[2-[2-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 44817148

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-tert-butyl (2S)-2-[6-[2-[2-[(2S)-1-phenylmethoxycarbonylpiperidin-2-yl]-3H-indol-6-yl]ethynyl]-1H-benzimidazol-2-yl]piperazine-1,4-dicarboxylate?
The IUPAC name of 1-O-benzyl 4-O-tert-butyl (2S)-2-[6-[2-[2-[(2S)-1-phenylmethoxycarbonylpiperidin-2-yl]-3H-indol-6-yl]ethynyl]-1H-benzimidazol-2-yl]piperazine-1,4-dicarboxylate (CID 58348778) is 1-O-benzyl 4-O-tert-butyl (2S)-2-[6-[2-[2-[(2S)-1-phenylmethoxycarbonylpiperidin-2-yl]-3H-indol-6-yl]ethynyl]-1H-benzimidazol-2-yl]piperazine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 4-O-tert-butyl (2S)-2-[6-[2-[2-[(2S)-1-phenylmethoxycarbonylpiperidin-2-yl]-3H-indol-6-yl]ethynyl]-1H-benzimidazol-2-yl]piperazine-1,4-dicarboxylate?
The canonical SMILES for 1-O-benzyl 4-O-tert-butyl (2S)-2-[6-[2-[2-[(2S)-1-phenylmethoxycarbonylpiperidin-2-yl]-3H-indol-6-yl]ethynyl]-1H-benzimidazol-2-yl]piperazine-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)[C@H](c2nc3ccc(C#Cc4ccc5c(c4)N=C([C@@H]4CCCCN4C(=O)OCc4ccccc4)C5)cc3[nH]2)C1.
What is the InChIKey of 1-O-benzyl 4-O-tert-butyl (2S)-2-[6-[2-[2-[(2S)-1-phenylmethoxycarbonylpiperidin-2-yl]-3H-indol-6-yl]ethynyl]-1H-benzimidazol-2-yl]piperazine-1,4-dicarboxylate?
The InChIKey is NHERIFYKZNAOKO-COCZKOEFSA-N. The full InChI is InChI=1S/C47H48N6O6/c1-47(2,3)59-44(54)51-24-25-53(46(56)58-31-35-14-8-5-9-15-35)42(29-51)43-49-37-22-20-33(27-39(37)50-43)18-17-32-19-21-36-28-40(48-38(36)26-32)41-16-10-11-23-52(41)45(55)57-30-34-12-6-4-7-13-34/h4-9,12-15,19-22,26-27,41-42H,10-11,16,23-25,28-31H2,1-3H3,(H,49,50)/t41-,42-/m0/s1.
What are the key properties of 1-O-benzyl 4-O-tert-butyl (2S)-2-[6-[2-[2-[(2S)-1-phenylmethoxycarbonylpiperidin-2-yl]-3H-indol-6-yl]ethynyl]-1H-benzimidazol-2-yl]piperazine-1,4-dicarboxylate?
1-O-benzyl 4-O-tert-butyl (2S)-2-[6-[2-[2-[(2S)-1-phenylmethoxycarbonylpiperidin-2-yl]-3H-indol-6-yl]ethynyl]-1H-benzimidazol-2-yl]piperazine-1,4-dicarboxylate has a molecular weight of 792.94 g/mol, XLogP of 8.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-tert-butyl (2S)-2-[6-[2-[2-[(2S)-1-phenylmethoxycarbonylpiperidin-2-yl]-3H-indol-6-yl]ethynyl]-1H-benzimidazol-2-yl]piperazine-1,4-dicarboxylate is sourced from PubChem (CID 58348778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).