methyl N-[2-hydroxy-2-[2-[6-[2-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrimidin-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate

C46H46N10O6 — CID 123244114

IUPACmethyl N-[2-hydroxy-2-[2-[6-[2-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrimidin-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCCC1c1nc2ccc(-c3ncc(-c4ccc5nc(C6CCCN6C(O)C(NC(=O)OC)c6ccccc6)[nH]c5c4)cn3)cc2[nH]1)c1ccccc1
InChIInChI=1S/C46H46N10O6/c1-61-45(59)53-38(27-11-5-3-6-12-27)43(57)55-21-9-15-36(55)41-49-32-19-17-29(23-34(32)51-41)31-25-47-40(48-26-31)30-18-20-33-35(24-30)52-42(50-33)37-16-10-22-56(37)44(58)39(54-46(60)62-2)28-13-7-4-8-14-28/h3-8,11-14,17-20,23-26,36-39,43,57H,9-10,15-16,21-22H2,1-2H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)
InChIKeyRDTJCUAFZZHTIZ-UHFFFAOYSA-N
MW834.94 g/mol
LogP6.88
Rot. Bonds11

About methyl N-[2-hydroxy-2-[2-[6-[2-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrimidin-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate

methyl N-[2-hydroxy-2-[2-[6-[2-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrimidin-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate (PubChem CID 123244114) has the molecular formula C46H46N10O6 and a molecular weight of 834.94 g/mol. Its IUPAC name is methyl N-[2-hydroxy-2-[2-[6-[2-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrimidin-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-hydroxy-2-[2-[6-[2-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrimidin-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate
PubChem CID123244114
Molecular FormulaC46H46N10O6
Molecular Weight834.94 g/mol
Exact Mass834.36
IUPAC Namemethyl N-[2-hydroxy-2-[2-[6-[2-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrimidin-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCCC1c1nc2ccc(-c3ncc(-c4ccc5nc(C6CCCN6C(O)C(NC(=O)OC)c6ccccc6)[nH]c5c4)cn3)cc2[nH]1)c1ccccc1
InChIInChI=1S/C46H46N10O6/c1-61-45(59)53-38(27-11-5-3-6-12-27)43(57)55-21-9-15-36(55)41-49-32-19-17-29(23-34(32)51-41)31-25-47-40(48-26-31)30-18-20-33-35(24-30)52-42(50-33)37-16-10-22-56(37)44(58)39(54-46(60)62-2)28-13-7-4-8-14-28/h3-8,11-14,17-20,23-26,36-39,43,57H,9-10,15-16,21-22H2,1-2H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)
InChIKeyRDTJCUAFZZHTIZ-UHFFFAOYSA-N
XLogP6.88
TPSA203.58 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.94
LogP ≤ 56.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze methyl N-[2-hydroxy-2-[2-[6-[2-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrimidin-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate with MolForge

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Related Compounds

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-[(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
((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-[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
methyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 57339471
methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4-phenylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58226618
methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58226687
methyl N-[(1R)-2-[(2S)-2-[5-[1-[2-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4-piperidyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenyl-ethyl]carbamate
CID 58449795
methyl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 59166559

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-hydroxy-2-[2-[6-[2-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrimidin-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[2-hydroxy-2-[2-[6-[2-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrimidin-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate (CID 123244114) is methyl N-[2-hydroxy-2-[2-[6-[2-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrimidin-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate.
What is the SMILES notation for methyl N-[2-hydroxy-2-[2-[6-[2-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrimidin-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[2-hydroxy-2-[2-[6-[2-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrimidin-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1nc2ccc(-c3ncc(-c4ccc5nc(C6CCCN6C(O)C(NC(=O)OC)c6ccccc6)[nH]c5c4)cn3)cc2[nH]1)c1ccccc1.
What is the InChIKey of methyl N-[2-hydroxy-2-[2-[6-[2-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrimidin-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate?
The InChIKey is RDTJCUAFZZHTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46N10O6/c1-61-45(59)53-38(27-11-5-3-6-12-27)43(57)55-21-9-15-36(55)41-49-32-19-17-29(23-34(32)51-41)31-25-47-40(48-26-31)30-18-20-33-35(24-30)52-42(50-33)37-16-10-22-56(37)44(58)39(54-46(60)62-2)28-13-7-4-8-14-28/h3-8,11-14,17-20,23-26,36-39,43,57H,9-10,15-16,21-22H2,1-2H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60).
What are the key properties of methyl N-[2-hydroxy-2-[2-[6-[2-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrimidin-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate?
methyl N-[2-hydroxy-2-[2-[6-[2-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrimidin-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate has a molecular weight of 834.94 g/mol, XLogP of 6.88, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-hydroxy-2-[2-[6-[2-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrimidin-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate is sourced from PubChem (CID 123244114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).