tert-butyl N-[2-hydroxy-2-[2-[6-[4-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate

C50H58N8O6 — CID 91252702

IUPACtert-butyl N-[2-hydroxy-2-[2-[6-[4-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc4nc(C5CCCN5C(O)C(NC(=O)OC(C)(C)C)c5ccccc5)[nH]c4c3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C50H58N8O6/c1-49(2,3)63-47(61)55-41(33-15-9-7-10-16-33)45(59)57-27-13-19-39(57)43-51-30-38(54-43)32-23-21-31(22-24-32)35-25-26-36-37(29-35)53-44(52-36)40-20-14-28-58(40)46(60)42(34-17-11-8-12-18-34)56-48(62)64-50(4,5)6/h7-12,15-18,21-26,29-30,39-42,46,60H,13-14,19-20,27-28H2,1-6H3,(H,51,54)(H,52,53)(H,55,61)(H,56,62)
InChIKeyWHCYSFYKTLQVDD-UHFFFAOYSA-N
MW867.06 g/mol
LogP9.27
Rot. Bonds11

About tert-butyl N-[2-hydroxy-2-[2-[6-[4-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate

tert-butyl N-[2-hydroxy-2-[2-[6-[4-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate (PubChem CID 91252702) has the molecular formula C50H58N8O6 and a molecular weight of 867.06 g/mol. Its IUPAC name is tert-butyl N-[2-hydroxy-2-[2-[6-[4-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-hydroxy-2-[2-[6-[4-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate
PubChem CID91252702
Molecular FormulaC50H58N8O6
Molecular Weight867.06 g/mol
Exact Mass866.45
IUPAC Nametert-butyl N-[2-hydroxy-2-[2-[6-[4-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc4nc(C5CCCN5C(O)C(NC(=O)OC(C)(C)C)c5ccccc5)[nH]c4c3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C50H58N8O6/c1-49(2,3)63-47(61)55-41(33-15-9-7-10-16-33)45(59)57-27-13-19-39(57)43-51-30-38(54-43)32-23-21-31(22-24-32)35-25-26-36-37(29-35)53-44(52-36)40-20-14-28-58(40)46(60)42(34-17-11-8-12-18-34)56-48(62)64-50(4,5)6/h7-12,15-18,21-26,29-30,39-42,46,60H,13-14,19-20,27-28H2,1-6H3,(H,51,54)(H,52,53)(H,55,61)(H,56,62)
InChIKeyWHCYSFYKTLQVDD-UHFFFAOYSA-N
XLogP9.27
TPSA177.80 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.06
LogP ≤ 59.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[2-hydroxy-2-[2-[6-[4-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate with MolForge

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Related Compounds

Ravidasvir
CID 52918888
((1S,2S,3R)-3-{4-[(3-1H-Benzoimidazol-2-yl-propanoylamino)-methyl]-benzylamino}-1-benzyl-3-benzylcarbamoyl-2-hydroxy-propyl)-carbamic acid tert-butyl ester
CID 462786
benzyl (2R)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,8-dioxa-1-azaspiro[4.5]decane-1-carboxylate
CID 46214246
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-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate
CID 49772296
methyl N-[(1R)-2-[(2S)-2-[5-[5-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2-pyridyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenyl-ethyl]carbamate
CID 49773238
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
((S)-1-{(2S,4S)-2-[5-(4'-{2-[(2S,4S)-1-((S)-2-methoxycarbonylamino-3-methyl-butyryl)-4-methyl-pyrrolidin-2-yl]-1H-imidazol-4-yl}-biphenyl-4-yl)-1H-benzoimidazol-2-yl]-4-methyl-pyrrolidine-1-carbonyl}-2-methyl-propyl)-carbamic acid methyl ester
CID 53389570

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-hydroxy-2-[2-[6-[4-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-hydroxy-2-[2-[6-[4-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate (CID 91252702) is tert-butyl N-[2-hydroxy-2-[2-[6-[4-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-hydroxy-2-[2-[6-[4-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-hydroxy-2-[2-[6-[4-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate is CC(C)(C)OC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc4nc(C5CCCN5C(O)C(NC(=O)OC(C)(C)C)c5ccccc5)[nH]c4c3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of tert-butyl N-[2-hydroxy-2-[2-[6-[4-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate?
The InChIKey is WHCYSFYKTLQVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H58N8O6/c1-49(2,3)63-47(61)55-41(33-15-9-7-10-16-33)45(59)57-27-13-19-39(57)43-51-30-38(54-43)32-23-21-31(22-24-32)35-25-26-36-37(29-35)53-44(52-36)40-20-14-28-58(40)46(60)42(34-17-11-8-12-18-34)56-48(62)64-50(4,5)6/h7-12,15-18,21-26,29-30,39-42,46,60H,13-14,19-20,27-28H2,1-6H3,(H,51,54)(H,52,53)(H,55,61)(H,56,62).
What are the key properties of tert-butyl N-[2-hydroxy-2-[2-[6-[4-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate?
tert-butyl N-[2-hydroxy-2-[2-[6-[4-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate has a molecular weight of 867.06 g/mol, XLogP of 9.27, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-hydroxy-2-[2-[6-[4-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate is sourced from PubChem (CID 91252702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).