methyl N-[(1R)-2-[(1R,3S,5R)-3-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzo[e]indol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[7-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1R)-2-[(1R,3S,4S)-3-[7-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate

C198H210N28O25 — CID 158686050

IUPACmethyl N-[(1R)-2-[(1R,3S,5R)-3-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzo[e]indol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[7-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1R)-2-[(1R,3S,4S)-3-[7-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc5c6c(ccc5c4)N=C([C@@H]4[C@@H]5CC[C@@H](C5)N4C(=O)[C@@H](NC(=O)OC)C(C)C)C6)ccc32)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2c(ccc3cc(-c4ccc5c6c(ccc5c4)N=C([C@@H]4C[C@H]5C[C@H]5N4C(=O)[C@H](NC(=O)OC)c4ccccc4)C6)ccc32)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1C1=Nc2ccc3cc(-c4ccc5c(ccc6[nH]c([C@@H]7[C@H]8CC[C@H](C8)N7C(=O)[C@H](NC(=O)OC)c7ccccc7)nc65)c4)ccc3c2C1)C(C)C.COC(=O)N[C@H](C(=O)N1[C@H]2CC[C@H](C2)[C@H]1C1=Nc2ccc3cc(-c4ccc5c(ccc6[nH]c([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C7CCOCC7)nc65)c4)ccc3c2C1)C(C)C
InChIInChI=1S/2C51H51N7O6.C49H55N7O7.C47H53N7O6/c1-26(2)43(55-50(61)63-3)48(59)58-41-23-33(41)24-42(58)40-25-37-35-16-11-28(20-30(35)13-18-38(37)52-40)29-12-17-36-31(21-29)14-19-39-45(36)54-47(53-39)46-32-10-15-34(22-32)57(46)49(60)44(56-51(62)64-4)27-8-6-5-7-9-27;1-26(2)43(55-50(61)63-3)48(59)57-34-15-10-32(22-34)46(57)47-53-39-19-14-31-21-29(12-17-36(31)45(39)54-47)28-11-16-35-30(20-28)13-18-38-37(35)25-40(52-38)42-24-33-23-41(33)58(42)49(60)44(56-51(62)64-4)27-8-6-5-7-9-27;1-26(2)41(53-48(59)61-3)47(58)56-33-12-7-32(24-33)44(56)39-25-36-34-13-8-28(22-30(34)10-15-37(36)50-39)29-9-14-35-31(23-29)11-16-38-43(35)52-45(51-38)40-6-5-19-55(40)46(57)42(54-49(60)62-4)27-17-20-63-21-18-27;1-24(2)39(51-46(57)59-5)44(55)53-19-7-8-38(53)43-49-36-18-13-29-21-27(11-16-33(29)41(36)50-43)26-10-15-32-28(20-26)12-17-35-34(32)23-37(48-35)42-30-9-14-31(22-30)54(42)45(56)40(25(3)4)52-47(58)60-6/h2*5-9,11-14,16-21,26,32-34,41-44,46H,10,15,22-25H2,1-4H3,(H,53,54)(H,55,61)(H,56,62);8-11,13-16,22-23,26-27,32-33,40-42,44H,5-7,12,17-21,24-25H2,1-4H3,(H,51,52)(H,53,59)(H,54,60);10-13,15-18,20-21,24-25,30-31,38-40,42H,7-9,14,19,22-23H2,1-6H3,(H,49,50)(H,51,57)(H,52,58)/t2*32-,33+,34+,41+,42-,43-,44+,46-;32-,33+,40+,41+,42+,44+;30-,31+,38+,39+,40+,42+/m0011/s1
InChIKeyIFTDFENIWWFMPX-SOGGHZAFSA-N
MW3382.03 g/mol
LogP33.08
Rot. Bonds36

About methyl N-[(1R)-2-[(1R,3S,5R)-3-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzo[e]indol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[7-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1R)-2-[(1R,3S,4S)-3-[7-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(1R,3S,5R)-3-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzo[e]indol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[7-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1R)-2-[(1R,3S,4S)-3-[7-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 158686050) has the molecular formula C198H210N28O25 and a molecular weight of 3382.03 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(1R,3S,5R)-3-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzo[e]indol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[7-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1R)-2-[(1R,3S,4S)-3-[7-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R)-2-[(1R,3S,5R)-3-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzo[e]indol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[7-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1R)-2-[(1R,3S,4S)-3-[7-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID158686050
Molecular FormulaC198H210N28O25
Molecular Weight3382.03 g/mol
Exact Mass3379.60
IUPAC Namemethyl N-[(1R)-2-[(1R,3S,5R)-3-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzo[e]indol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[7-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1R)-2-[(1R,3S,4S)-3-[7-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc5c6c(ccc5c4)N=C([C@@H]4[C@@H]5CC[C@@H](C5)N4C(=O)[C@@H](NC(=O)OC)C(C)C)C6)ccc32)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2c(ccc3cc(-c4ccc5c6c(ccc5c4)N=C([C@@H]4C[C@H]5C[C@H]5N4C(=O)[C@H](NC(=O)OC)c4ccccc4)C6)ccc32)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1C1=Nc2ccc3cc(-c4ccc5c(ccc6[nH]c([C@@H]7[C@H]8CC[C@H](C8)N7C(=O)[C@H](NC(=O)OC)c7ccccc7)nc65)c4)ccc3c2C1)C(C)C.COC(=O)N[C@H](C(=O)N1[C@H]2CC[C@H](C2)[C@H]1C1=Nc2ccc3cc(-c4ccc5c(ccc6[nH]c([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C7CCOCC7)nc65)c4)ccc3c2C1)C(C)C
InChIInChI=1S/2C51H51N7O6.C49H55N7O7.C47H53N7O6/c1-26(2)43(55-50(61)63-3)48(59)58-41-23-33(41)24-42(58)40-25-37-35-16-11-28(20-30(35)13-18-38(37)52-40)29-12-17-36-31(21-29)14-19-39-45(36)54-47(53-39)46-32-10-15-34(22-32)57(46)49(60)44(56-51(62)64-4)27-8-6-5-7-9-27;1-26(2)43(55-50(61)63-3)48(59)57-34-15-10-32(22-34)46(57)47-53-39-19-14-31-21-29(12-17-36(31)45(39)54-47)28-11-16-35-30(20-28)13-18-38-37(35)25-40(52-38)42-24-33-23-41(33)58(42)49(60)44(56-51(62)64-4)27-8-6-5-7-9-27;1-26(2)41(53-48(59)61-3)47(58)56-33-12-7-32(24-33)44(56)39-25-36-34-13-8-28(22-30(34)10-15-37(36)50-39)29-9-14-35-31(23-29)11-16-38-43(35)52-45(51-38)40-6-5-19-55(40)46(57)42(54-49(60)62-4)27-17-20-63-21-18-27;1-24(2)39(51-46(57)59-5)44(55)53-19-7-8-38(53)43-49-36-18-13-29-21-27(11-16-33(29)41(36)50-43)26-10-15-32-28(20-26)12-17-35-34(32)23-37(48-35)42-30-9-14-31(22-30)54(42)45(56)40(25(3)4)52-47(58)60-6/h2*5-9,11-14,16-21,26,32-34,41-44,46H,10,15,22-25H2,1-4H3,(H,53,54)(H,55,61)(H,56,62);8-11,13-16,22-23,26-27,32-33,40-42,44H,5-7,12,17-21,24-25H2,1-4H3,(H,51,52)(H,53,59)(H,54,60);10-13,15-18,20-21,24-25,30-31,38-40,42H,7-9,14,19,22-23H2,1-6H3,(H,49,50)(H,51,57)(H,52,58)/t2*32-,33+,34+,41+,42-,43-,44+,46-;32-,33+,40+,41+,42+,44+;30-,31+,38+,39+,40+,42+/m0011/s1
InChIKeyIFTDFENIWWFMPX-SOGGHZAFSA-N
XLogP33.08
TPSA642.51 Ų
H-Bond Donors12
H-Bond Acceptors33
Rotatable Bonds36
Heavy Atoms251
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003382.03
LogP ≤ 533.08
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1033

Analyze methyl N-[(1R)-2-[(1R,3S,5R)-3-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzo[e]indol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[7-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1R)-2-[(1R,3S,4S)-3-[7-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(1R,3S,5R)-3-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzo[e]indol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[7-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1R)-2-[(1R,3S,4S)-3-[7-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[(1R)-2-[(1R,3S,5R)-3-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzo[e]indol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[7-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1R)-2-[(1R,3S,4S)-3-[7-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate (CID 158686050) is methyl N-[(1R)-2-[(1R,3S,5R)-3-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzo[e]indol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[7-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1R)-2-[(1R,3S,4S)-3-[7-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for methyl N-[(1R)-2-[(1R,3S,5R)-3-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzo[e]indol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[7-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1R)-2-[(1R,3S,4S)-3-[7-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[(1R)-2-[(1R,3S,5R)-3-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzo[e]indol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[7-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1R)-2-[(1R,3S,4S)-3-[7-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc5c6c(ccc5c4)N=C([C@@H]4[C@@H]5CC[C@@H](C5)N4C(=O)[C@@H](NC(=O)OC)C(C)C)C6)ccc32)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2c(ccc3cc(-c4ccc5c6c(ccc5c4)N=C([C@@H]4C[C@H]5C[C@H]5N4C(=O)[C@H](NC(=O)OC)c4ccccc4)C6)ccc32)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1C1=Nc2ccc3cc(-c4ccc5c(ccc6[nH]c([C@@H]7[C@H]8CC[C@H](C8)N7C(=O)[C@H](NC(=O)OC)c7ccccc7)nc65)c4)ccc3c2C1)C(C)C.COC(=O)N[C@H](C(=O)N1[C@H]2CC[C@H](C2)[C@H]1C1=Nc2ccc3cc(-c4ccc5c(ccc6[nH]c([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C7CCOCC7)nc65)c4)ccc3c2C1)C(C)C.
What is the InChIKey of methyl N-[(1R)-2-[(1R,3S,5R)-3-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzo[e]indol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[7-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1R)-2-[(1R,3S,4S)-3-[7-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is IFTDFENIWWFMPX-SOGGHZAFSA-N. The full InChI is InChI=1S/2C51H51N7O6.C49H55N7O7.C47H53N7O6/c1-26(2)43(55-50(61)63-3)48(59)58-41-23-33(41)24-42(58)40-25-37-35-16-11-28(20-30(35)13-18-38(37)52-40)29-12-17-36-31(21-29)14-19-39-45(36)54-47(53-39)46-32-10-15-34(22-32)57(46)49(60)44(56-51(62)64-4)27-8-6-5-7-9-27;1-26(2)43(55-50(61)63-3)48(59)57-34-15-10-32(22-34)46(57)47-53-39-19-14-31-21-29(12-17-36(31)45(39)54-47)28-11-16-35-30(20-28)13-18-38-37(35)25-40(52-38)42-24-33-23-41(33)58(42)49(60)44(56-51(62)64-4)27-8-6-5-7-9-27;1-26(2)41(53-48(59)61-3)47(58)56-33-12-7-32(24-33)44(56)39-25-36-34-13-8-28(22-30(34)10-15-37(36)50-39)29-9-14-35-31(23-29)11-16-38-43(35)52-45(51-38)40-6-5-19-55(40)46(57)42(54-49(60)62-4)27-17-20-63-21-18-27;1-24(2)39(51-46(57)59-5)44(55)53-19-7-8-38(53)43-49-36-18-13-29-21-27(11-16-33(29)41(36)50-43)26-10-15-32-28(20-26)12-17-35-34(32)23-37(48-35)42-30-9-14-31(22-30)54(42)45(56)40(25(3)4)52-47(58)60-6/h2*5-9,11-14,16-21,26,32-34,41-44,46H,10,15,22-25H2,1-4H3,(H,53,54)(H,55,61)(H,56,62);8-11,13-16,22-23,26-27,32-33,40-42,44H,5-7,12,17-21,24-25H2,1-4H3,(H,51,52)(H,53,59)(H,54,60);10-13,15-18,20-21,24-25,30-31,38-40,42H,7-9,14,19,22-23H2,1-6H3,(H,49,50)(H,51,57)(H,52,58)/t2*32-,33+,34+,41+,42-,43-,44+,46-;32-,33+,40+,41+,42+,44+;30-,31+,38+,39+,40+,42+/m0011/s1.
What are the key properties of methyl N-[(1R)-2-[(1R,3S,5R)-3-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzo[e]indol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[7-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1R)-2-[(1R,3S,4S)-3-[7-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate?
methyl N-[(1R)-2-[(1R,3S,5R)-3-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzo[e]indol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[7-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1R)-2-[(1R,3S,4S)-3-[7-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 3382.03 g/mol, XLogP of 33.08, 36 rotatable bonds, 12 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R)-2-[(1R,3S,5R)-3-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzo[e]indol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[7-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1R)-2-[(1R,3S,4S)-3-[7-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 158686050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).