methyl N-[(1R)-2-[(2S,3aR,7aR)-2-[6-[4-[2-[(2S,3aR,7aR)-1-[(2R)-2-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S,3aS,7aS)-2-[6-[4-[2-[(2S,3aS,7aS)-1-[(2R)-2-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-oxo-1-phenyl-2-[(1S,3S,5S)-3-[6-[4-[2-[(1S,3S,5S)-2-[(2R)-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]carbamate;methyl N-[(1R)-2-oxo-1-phenyl-2-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]carbamate

C208H204N28O16 — CID 161011391

IUPACmethyl N-[(1R)-2-[(2S,3aR,7aR)-2-[6-[4-[2-[(2S,3aR,7aR)-1-[(2R)-2-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S,3aS,7aS)-2-[6-[4-[2-[(2S,3aS,7aS)-1-[(2R)-2-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-oxo-1-phenyl-2-[(1S,3S,5S)-3-[6-[4-[2-[(1S,3S,5S)-2-[(2R)-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]carbamate;methyl N-[(1R)-2-oxo-1-phenyl-2-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1[C@@H]2CCCC[C@@H]2C[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6C[C@H]7CCCC[C@H]7N6C(=O)[C@H](C)c6ccccc6)[nH]c5c4)cc3)cc2[nH]1)c1ccccc1.COC(=O)N[C@@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6C[C@H]7C[C@H]7N6C(=O)[C@H](C)c6ccccc6)[nH]c5c4)cc3)cc2[nH]1)c1ccccc1.COC(=O)N[C@@H](C(=O)N1[C@H](c2nc3ccc(-c4ccc(-c5ccc6nc([C@@H]7C[C@@H]8CCCC[C@@H]8N7C(=O)[C@H](C)c7ccccc7)[nH]c6c5)cc4)cc3[nH]2)C[C@@H]2CCCC[C@@H]21)c1ccccc1.COC(=O)N[C@@H](C(=O)N1[C@H](c2nc3ccc(-c4ccc(-c5ccc6nc([C@@H]7C[C@@H]8C[C@@H]8N7C(=O)[C@H](C)c7ccccc7)[nH]c6c5)cc4)cc3[nH]2)C[C@@H]2C[C@@H]21)c1ccccc1
InChIInChI=1S/2C55H57N7O4.2C49H45N7O4/c2*1-33(34-13-5-3-6-14-34)53(63)61-46-19-11-9-17-40(46)31-48(61)51-56-42-27-25-38(29-44(42)58-51)35-21-23-36(24-22-35)39-26-28-43-45(30-39)59-52(57-43)49-32-41-18-10-12-20-47(41)62(49)54(64)50(60-55(65)66-2)37-15-7-4-8-16-37;2*1-27(28-9-5-3-6-10-28)47(57)55-40-23-34(40)25-42(55)45-50-36-19-17-32(21-38(36)52-45)29-13-15-30(16-14-29)33-18-20-37-39(22-33)53-46(51-37)43-26-35-24-41(35)56(43)48(58)44(54-49(59)60-2)31-11-7-4-8-12-31/h2*3-8,13-16,21-30,33,40-41,46-50H,9-12,17-20,31-32H2,1-2H3,(H,56,58)(H,57,59)(H,60,65);2*3-22,27,34-35,40-44H,23-26H2,1-2H3,(H,50,52)(H,51,53)(H,54,59)/t33-,40+,41+,46+,47+,48+,49+,50-;33-,40-,41-,46-,47-,48+,49+,50-;27-,34+,35+,40+,41+,42+,43+,44-;27-,34-,35-,40-,41-,42+,43+,44-/m1111/s1
InChIKeyTXDWFDXPMUBSLR-YUWJJUPHSA-N
MW3352.10 g/mol
LogP40.67
Rot. Bonds36

About methyl N-[(1R)-2-[(2S,3aR,7aR)-2-[6-[4-[2-[(2S,3aR,7aR)-1-[(2R)-2-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S,3aS,7aS)-2-[6-[4-[2-[(2S,3aS,7aS)-1-[(2R)-2-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-oxo-1-phenyl-2-[(1S,3S,5S)-3-[6-[4-[2-[(1S,3S,5S)-2-[(2R)-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]carbamate;methyl N-[(1R)-2-oxo-1-phenyl-2-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]carbamate

methyl N-[(1R)-2-[(2S,3aR,7aR)-2-[6-[4-[2-[(2S,3aR,7aR)-1-[(2R)-2-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S,3aS,7aS)-2-[6-[4-[2-[(2S,3aS,7aS)-1-[(2R)-2-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-oxo-1-phenyl-2-[(1S,3S,5S)-3-[6-[4-[2-[(1S,3S,5S)-2-[(2R)-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]carbamate;methyl N-[(1R)-2-oxo-1-phenyl-2-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]carbamate (PubChem CID 161011391) has the molecular formula C208H204N28O16 and a molecular weight of 3352.10 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S,3aR,7aR)-2-[6-[4-[2-[(2S,3aR,7aR)-1-[(2R)-2-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S,3aS,7aS)-2-[6-[4-[2-[(2S,3aS,7aS)-1-[(2R)-2-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-oxo-1-phenyl-2-[(1S,3S,5S)-3-[6-[4-[2-[(1S,3S,5S)-2-[(2R)-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]carbamate;methyl N-[(1R)-2-oxo-1-phenyl-2-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R)-2-[(2S,3aR,7aR)-2-[6-[4-[2-[(2S,3aR,7aR)-1-[(2R)-2-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S,3aS,7aS)-2-[6-[4-[2-[(2S,3aS,7aS)-1-[(2R)-2-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-oxo-1-phenyl-2-[(1S,3S,5S)-3-[6-[4-[2-[(1S,3S,5S)-2-[(2R)-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]carbamate;methyl N-[(1R)-2-oxo-1-phenyl-2-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]carbamate
PubChem CID161011391
Molecular FormulaC208H204N28O16
Molecular Weight3352.10 g/mol
Exact Mass3349.60
IUPAC Namemethyl N-[(1R)-2-[(2S,3aR,7aR)-2-[6-[4-[2-[(2S,3aR,7aR)-1-[(2R)-2-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S,3aS,7aS)-2-[6-[4-[2-[(2S,3aS,7aS)-1-[(2R)-2-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-oxo-1-phenyl-2-[(1S,3S,5S)-3-[6-[4-[2-[(1S,3S,5S)-2-[(2R)-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]carbamate;methyl N-[(1R)-2-oxo-1-phenyl-2-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1[C@@H]2CCCC[C@@H]2C[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6C[C@H]7CCCC[C@H]7N6C(=O)[C@H](C)c6ccccc6)[nH]c5c4)cc3)cc2[nH]1)c1ccccc1.COC(=O)N[C@@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6C[C@H]7C[C@H]7N6C(=O)[C@H](C)c6ccccc6)[nH]c5c4)cc3)cc2[nH]1)c1ccccc1.COC(=O)N[C@@H](C(=O)N1[C@H](c2nc3ccc(-c4ccc(-c5ccc6nc([C@@H]7C[C@@H]8CCCC[C@@H]8N7C(=O)[C@H](C)c7ccccc7)[nH]c6c5)cc4)cc3[nH]2)C[C@@H]2CCCC[C@@H]21)c1ccccc1.COC(=O)N[C@@H](C(=O)N1[C@H](c2nc3ccc(-c4ccc(-c5ccc6nc([C@@H]7C[C@@H]8C[C@@H]8N7C(=O)[C@H](C)c7ccccc7)[nH]c6c5)cc4)cc3[nH]2)C[C@@H]2C[C@@H]21)c1ccccc1
InChIInChI=1S/2C55H57N7O4.2C49H45N7O4/c2*1-33(34-13-5-3-6-14-34)53(63)61-46-19-11-9-17-40(46)31-48(61)51-56-42-27-25-38(29-44(42)58-51)35-21-23-36(24-22-35)39-26-28-43-45(30-39)59-52(57-43)49-32-41-18-10-12-20-47(41)62(49)54(64)50(60-55(65)66-2)37-15-7-4-8-16-37;2*1-27(28-9-5-3-6-10-28)47(57)55-40-23-34(40)25-42(55)45-50-36-19-17-32(21-38(36)52-45)29-13-15-30(16-14-29)33-18-20-37-39(22-33)53-46(51-37)43-26-35-24-41(35)56(43)48(58)44(54-49(59)60-2)31-11-7-4-8-12-31/h2*3-8,13-16,21-30,33,40-41,46-50H,9-12,17-20,31-32H2,1-2H3,(H,56,58)(H,57,59)(H,60,65);2*3-22,27,34-35,40-44H,23-26H2,1-2H3,(H,50,52)(H,51,53)(H,54,59)/t33-,40+,41+,46+,47+,48+,49+,50-;33-,40-,41-,46-,47-,48+,49+,50-;27-,34+,35+,40+,41+,42+,43+,44-;27-,34-,35-,40-,41-,42+,43+,44-/m1111/s1
InChIKeyTXDWFDXPMUBSLR-YUWJJUPHSA-N
XLogP40.67
TPSA545.24 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds36
Heavy Atoms252
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003352.10
LogP ≤ 540.67
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

Analyze methyl N-[(1R)-2-[(2S,3aR,7aR)-2-[6-[4-[2-[(2S,3aR,7aR)-1-[(2R)-2-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S,3aS,7aS)-2-[6-[4-[2-[(2S,3aS,7aS)-1-[(2R)-2-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-oxo-1-phenyl-2-[(1S,3S,5S)-3-[6-[4-[2-[(1S,3S,5S)-2-[(2R)-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]carbamate;methyl N-[(1R)-2-oxo-1-phenyl-2-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

methyl N-[(1R)-2-[(3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-(1,3-dioxetan-2-ylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate
CID 70864696
methyl-methylidene-[1-oxo-1-[2-[6-[4-[2-[1-(2-phenylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]propan-2-yl]phosphanium
CID 90933392
[(1R)-2-[(1R,3S,5R)-3-[6-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid
CID 87224009
methoxy N-[(1R)-2-[(2S,3aS,7aS)-2-[6-[4-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]methanimidate
CID 59481377
methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate
CID 58421382
methyl N-[(2S)-1-[(1R,3S,5R)-3-[6-[6-[2-[(1R,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 122429518
methyl N-[(1S)-2-[(1R,3S,5R)-3-[6-[6-[2-[2-[(1S,2R)-2-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]cyclopropyl]ethyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate
CID 88941681
methyl N-[(1R)-2-[(2S)-2-[6-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 52950444
methyl N-[(2S)-1-[(1R,3S,5R)-3-[6-[3-[[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]oxy]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59237098
methyl N-[(1R)-2-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 67949565
[1-[(1R,3S,5R)-3-[6-[6-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 135314797
methyl N-[(1R)-2-[(2R,5R)-2-[6-[(E)-4-[2-[(2R,5R)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-5-phenylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]but-2-enyl]-1H-benzimidazol-2-yl]-5-phenylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 46869890

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S,3aR,7aR)-2-[6-[4-[2-[(2S,3aR,7aR)-1-[(2R)-2-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S,3aS,7aS)-2-[6-[4-[2-[(2S,3aS,7aS)-1-[(2R)-2-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-oxo-1-phenyl-2-[(1S,3S,5S)-3-[6-[4-[2-[(1S,3S,5S)-2-[(2R)-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]carbamate;methyl N-[(1R)-2-oxo-1-phenyl-2-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]carbamate?
The IUPAC name of methyl N-[(1R)-2-[(2S,3aR,7aR)-2-[6-[4-[2-[(2S,3aR,7aR)-1-[(2R)-2-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S,3aS,7aS)-2-[6-[4-[2-[(2S,3aS,7aS)-1-[(2R)-2-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-oxo-1-phenyl-2-[(1S,3S,5S)-3-[6-[4-[2-[(1S,3S,5S)-2-[(2R)-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]carbamate;methyl N-[(1R)-2-oxo-1-phenyl-2-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]carbamate (CID 161011391) is methyl N-[(1R)-2-[(2S,3aR,7aR)-2-[6-[4-[2-[(2S,3aR,7aR)-1-[(2R)-2-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S,3aS,7aS)-2-[6-[4-[2-[(2S,3aS,7aS)-1-[(2R)-2-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-oxo-1-phenyl-2-[(1S,3S,5S)-3-[6-[4-[2-[(1S,3S,5S)-2-[(2R)-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]carbamate;methyl N-[(1R)-2-oxo-1-phenyl-2-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]carbamate.
What is the SMILES notation for methyl N-[(1R)-2-[(2S,3aR,7aR)-2-[6-[4-[2-[(2S,3aR,7aR)-1-[(2R)-2-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S,3aS,7aS)-2-[6-[4-[2-[(2S,3aS,7aS)-1-[(2R)-2-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-oxo-1-phenyl-2-[(1S,3S,5S)-3-[6-[4-[2-[(1S,3S,5S)-2-[(2R)-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]carbamate;methyl N-[(1R)-2-oxo-1-phenyl-2-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]carbamate?
The canonical SMILES for methyl N-[(1R)-2-[(2S,3aR,7aR)-2-[6-[4-[2-[(2S,3aR,7aR)-1-[(2R)-2-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S,3aS,7aS)-2-[6-[4-[2-[(2S,3aS,7aS)-1-[(2R)-2-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-oxo-1-phenyl-2-[(1S,3S,5S)-3-[6-[4-[2-[(1S,3S,5S)-2-[(2R)-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]carbamate;methyl N-[(1R)-2-oxo-1-phenyl-2-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]carbamate is COC(=O)N[C@@H](C(=O)N1[C@@H]2CCCC[C@@H]2C[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6C[C@H]7CCCC[C@H]7N6C(=O)[C@H](C)c6ccccc6)[nH]c5c4)cc3)cc2[nH]1)c1ccccc1.COC(=O)N[C@@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6C[C@H]7C[C@H]7N6C(=O)[C@H](C)c6ccccc6)[nH]c5c4)cc3)cc2[nH]1)c1ccccc1.COC(=O)N[C@@H](C(=O)N1[C@H](c2nc3ccc(-c4ccc(-c5ccc6nc([C@@H]7C[C@@H]8CCCC[C@@H]8N7C(=O)[C@H](C)c7ccccc7)[nH]c6c5)cc4)cc3[nH]2)C[C@@H]2CCCC[C@@H]21)c1ccccc1.COC(=O)N[C@@H](C(=O)N1[C@H](c2nc3ccc(-c4ccc(-c5ccc6nc([C@@H]7C[C@@H]8C[C@@H]8N7C(=O)[C@H](C)c7ccccc7)[nH]c6c5)cc4)cc3[nH]2)C[C@@H]2C[C@@H]21)c1ccccc1.
What is the InChIKey of methyl N-[(1R)-2-[(2S,3aR,7aR)-2-[6-[4-[2-[(2S,3aR,7aR)-1-[(2R)-2-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S,3aS,7aS)-2-[6-[4-[2-[(2S,3aS,7aS)-1-[(2R)-2-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-oxo-1-phenyl-2-[(1S,3S,5S)-3-[6-[4-[2-[(1S,3S,5S)-2-[(2R)-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]carbamate;methyl N-[(1R)-2-oxo-1-phenyl-2-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]carbamate?
The InChIKey is TXDWFDXPMUBSLR-YUWJJUPHSA-N. The full InChI is InChI=1S/2C55H57N7O4.2C49H45N7O4/c2*1-33(34-13-5-3-6-14-34)53(63)61-46-19-11-9-17-40(46)31-48(61)51-56-42-27-25-38(29-44(42)58-51)35-21-23-36(24-22-35)39-26-28-43-45(30-39)59-52(57-43)49-32-41-18-10-12-20-47(41)62(49)54(64)50(60-55(65)66-2)37-15-7-4-8-16-37;2*1-27(28-9-5-3-6-10-28)47(57)55-40-23-34(40)25-42(55)45-50-36-19-17-32(21-38(36)52-45)29-13-15-30(16-14-29)33-18-20-37-39(22-33)53-46(51-37)43-26-35-24-41(35)56(43)48(58)44(54-49(59)60-2)31-11-7-4-8-12-31/h2*3-8,13-16,21-30,33,40-41,46-50H,9-12,17-20,31-32H2,1-2H3,(H,56,58)(H,57,59)(H,60,65);2*3-22,27,34-35,40-44H,23-26H2,1-2H3,(H,50,52)(H,51,53)(H,54,59)/t33-,40+,41+,46+,47+,48+,49+,50-;33-,40-,41-,46-,47-,48+,49+,50-;27-,34+,35+,40+,41+,42+,43+,44-;27-,34-,35-,40-,41-,42+,43+,44-/m1111/s1.
What are the key properties of methyl N-[(1R)-2-[(2S,3aR,7aR)-2-[6-[4-[2-[(2S,3aR,7aR)-1-[(2R)-2-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S,3aS,7aS)-2-[6-[4-[2-[(2S,3aS,7aS)-1-[(2R)-2-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-oxo-1-phenyl-2-[(1S,3S,5S)-3-[6-[4-[2-[(1S,3S,5S)-2-[(2R)-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]carbamate;methyl N-[(1R)-2-oxo-1-phenyl-2-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]carbamate?
methyl N-[(1R)-2-[(2S,3aR,7aR)-2-[6-[4-[2-[(2S,3aR,7aR)-1-[(2R)-2-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S,3aS,7aS)-2-[6-[4-[2-[(2S,3aS,7aS)-1-[(2R)-2-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-oxo-1-phenyl-2-[(1S,3S,5S)-3-[6-[4-[2-[(1S,3S,5S)-2-[(2R)-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]carbamate;methyl N-[(1R)-2-oxo-1-phenyl-2-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]carbamate has a molecular weight of 3352.10 g/mol, XLogP of 40.67, 36 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R)-2-[(2S,3aR,7aR)-2-[6-[4-[2-[(2S,3aR,7aR)-1-[(2R)-2-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S,3aS,7aS)-2-[6-[4-[2-[(2S,3aS,7aS)-1-[(2R)-2-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-oxo-1-phenyl-2-[(1S,3S,5S)-3-[6-[4-[2-[(1S,3S,5S)-2-[(2R)-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]carbamate;methyl N-[(1R)-2-oxo-1-phenyl-2-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]carbamate is sourced from PubChem (CID 161011391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).