methyl N-[(2S)-1-[(2S)-2-[6-[15-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(3S)-3-[5-[11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[6-[15-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(3R)-3-[6-[11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C225H269N31O24S4 — CID 158295922

IUPACmethyl N-[(2S)-1-[(2S)-2-[6-[15-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(3S)-3-[5-[11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[6-[15-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(3R)-3-[6-[11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](CCSC)C(=O)C1C2CCC(C2)[C@H]1c1nc2ccc(-c3cc4ccc3CCc3ccc(c(-c5ccc6nc([C@@H]7C8CCC(C8)N7C(=O)[C@H](CCSC)NC(=O)OC)[nH]c6c5)c3)CC4)cc2[nH]1.COC(=O)N[C@@H](CCSC)C(=O)N1C2CCCCC2C[C@H]1c1nc2ccc(-c3cc4c(-c5ccc6nc([C@@H]7CC8CCCCC8N7C(=O)[C@H](CCSC)NC(=O)OC)[nH]c6c5)cc3CCc3ccc(cc3)CC4)cc2[nH]1.COC(=O)N[C@H](C(=O)N1C2CCC(C2)[C@H]1c1ncc(-c2cc3ccc2CCc2ccc(c(-c4cnc([C@@H]5C6CCC(C6)N5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)c2)CC3)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1C2CCCCC2C[C@H]1c1nc2ccc(-c3cc4c(-c5ccc6nc([C@@H]7CC8CCCCC8N7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c6c5)cc3CCc3ccc(cc3)CC4)cc2[nH]1)C(C)C
InChIInChI=1S/C60H72N8O6S2.C60H72N8O6.C57H65N7O6S2.C48H60N8O6/c1-73-59(71)65-47(25-27-75-3)57(69)67-51-11-7-5-9-41(51)33-53(67)55-61-45-23-21-39(31-49(45)63-55)43-29-38-20-18-36-15-13-35(14-16-36)17-19-37(43)30-44(38)40-22-24-46-50(32-40)64-56(62-46)54-34-42-10-6-8-12-52(42)68(54)58(70)48(26-28-76-4)66-60(72)74-2;1-33(2)53(65-59(71)73-5)57(69)67-49-13-9-7-11-41(49)31-51(67)55-61-45-25-23-39(29-47(45)63-55)43-27-38-22-20-36-17-15-35(16-18-36)19-21-37(43)28-44(38)40-24-26-46-48(30-40)64-56(62-46)52-32-42-12-8-10-14-50(42)68(52)58(70)54(34(3)4)66-60(72)74-6;1-69-56(67)62-45(21-23-71-3)52(65)49-37-13-14-38(27-37)50(49)53-58-43-19-16-35(29-47(43)60-53)41-25-31-5-9-33(41)10-6-32-8-12-34(11-7-31)42(26-32)36-17-20-44-48(30-36)61-54(59-44)51-39-15-18-40(28-39)64(51)55(66)46(22-24-72-4)63-57(68)70-2;1-25(2)39(53-47(59)61-5)45(57)55-33-17-15-31(21-33)41(55)43-49-23-37(51-43)35-19-27-7-11-29(35)13-9-28-8-12-30(14-10-27)36(20-28)38-24-50-44(52-38)42-32-16-18-34(22-32)56(42)46(58)40(26(3)4)54-48(60)62-6/h13-16,21-24,29-32,41-42,47-48,51-54H,5-12,17-20,25-28,33-34H2,1-4H3,(H,61,63)(H,62,64)(H,65,71)(H,66,72);15-18,23-30,33-34,41-42,49-54H,7-14,19-22,31-32H2,1-6H3,(H,61,63)(H,62,64)(H,65,71)(H,66,72);5,8-9,12,16-17,19-20,25-26,29-30,37-40,45-46,49-51H,6-7,10-11,13-15,18,21-24,27-28H2,1-4H3,(H,58,60)(H,59,61)(H,62,67)(H,63,68);7-8,11-12,19-20,23-26,31-34,39-42H,9-10,13-18,21-22H2,1-6H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t41?,42?,47-,48-,51?,52?,53-,54-;41?,42?,49?,50?,51-,52-,53-,54-;37?,38?,39?,40?,45-,46-,49?,50+,51-;31?,32?,33?,34?,39-,40-,41-,42-/m0000/s1
InChIKeyGLXFYALRRAKUDN-ZJRLGHISSA-N
MW3920.09 g/mol
LogP39.94
Rot. Bonds49

About methyl N-[(2S)-1-[(2S)-2-[6-[15-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(3S)-3-[5-[11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[6-[15-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(3R)-3-[6-[11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[6-[15-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(3S)-3-[5-[11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[6-[15-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(3R)-3-[6-[11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 158295922) has the molecular formula C225H269N31O24S4 and a molecular weight of 3920.09 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[15-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(3S)-3-[5-[11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[6-[15-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(3R)-3-[6-[11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[6-[15-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(3S)-3-[5-[11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[6-[15-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(3R)-3-[6-[11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
PubChem CID158295922
Molecular FormulaC225H269N31O24S4
Molecular Weight3920.09 g/mol
Exact Mass3916.97
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[6-[15-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(3S)-3-[5-[11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[6-[15-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(3R)-3-[6-[11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](CCSC)C(=O)C1C2CCC(C2)[C@H]1c1nc2ccc(-c3cc4ccc3CCc3ccc(c(-c5ccc6nc([C@@H]7C8CCC(C8)N7C(=O)[C@H](CCSC)NC(=O)OC)[nH]c6c5)c3)CC4)cc2[nH]1.COC(=O)N[C@@H](CCSC)C(=O)N1C2CCCCC2C[C@H]1c1nc2ccc(-c3cc4c(-c5ccc6nc([C@@H]7CC8CCCCC8N7C(=O)[C@H](CCSC)NC(=O)OC)[nH]c6c5)cc3CCc3ccc(cc3)CC4)cc2[nH]1.COC(=O)N[C@H](C(=O)N1C2CCC(C2)[C@H]1c1ncc(-c2cc3ccc2CCc2ccc(c(-c4cnc([C@@H]5C6CCC(C6)N5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)c2)CC3)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1C2CCCCC2C[C@H]1c1nc2ccc(-c3cc4c(-c5ccc6nc([C@@H]7CC8CCCCC8N7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c6c5)cc3CCc3ccc(cc3)CC4)cc2[nH]1)C(C)C
InChIInChI=1S/C60H72N8O6S2.C60H72N8O6.C57H65N7O6S2.C48H60N8O6/c1-73-59(71)65-47(25-27-75-3)57(69)67-51-11-7-5-9-41(51)33-53(67)55-61-45-23-21-39(31-49(45)63-55)43-29-38-20-18-36-15-13-35(14-16-36)17-19-37(43)30-44(38)40-22-24-46-50(32-40)64-56(62-46)54-34-42-10-6-8-12-52(42)68(54)58(70)48(26-28-76-4)66-60(72)74-2;1-33(2)53(65-59(71)73-5)57(69)67-49-13-9-7-11-41(49)31-51(67)55-61-45-25-23-39(29-47(45)63-55)43-27-38-22-20-36-17-15-35(16-18-36)19-21-37(43)28-44(38)40-24-26-46-48(30-40)64-56(62-46)52-32-42-12-8-10-14-50(42)68(52)58(70)54(34(3)4)66-60(72)74-6;1-69-56(67)62-45(21-23-71-3)52(65)49-37-13-14-38(27-37)50(49)53-58-43-19-16-35(29-47(43)60-53)41-25-31-5-9-33(41)10-6-32-8-12-34(11-7-31)42(26-32)36-17-20-44-48(30-36)61-54(59-44)51-39-15-18-40(28-39)64(51)55(66)46(22-24-72-4)63-57(68)70-2;1-25(2)39(53-47(59)61-5)45(57)55-33-17-15-31(21-33)41(55)43-49-23-37(51-43)35-19-27-7-11-29(35)13-9-28-8-12-30(14-10-27)36(20-28)38-24-50-44(52-38)42-32-16-18-34(22-32)56(42)46(58)40(26(3)4)54-48(60)62-6/h13-16,21-24,29-32,41-42,47-48,51-54H,5-12,17-20,25-28,33-34H2,1-4H3,(H,61,63)(H,62,64)(H,65,71)(H,66,72);15-18,23-30,33-34,41-42,49-54H,7-14,19-22,31-32H2,1-6H3,(H,61,63)(H,62,64)(H,65,71)(H,66,72);5,8-9,12,16-17,19-20,25-26,29-30,37-40,45-46,49-51H,6-7,10-11,13-15,18,21-24,27-28H2,1-4H3,(H,58,60)(H,59,61)(H,62,67)(H,63,68);7-8,11-12,19-20,23-26,31-34,39-42H,9-10,13-18,21-22H2,1-6H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t41?,42?,47-,48-,51?,52?,53-,54-;41?,42?,49?,50?,51-,52-,53-,54-;37?,38?,39?,40?,45-,46-,49?,50+,51-;31?,32?,33?,34?,39-,40-,41-,42-/m0000/s1
InChIKeyGLXFYALRRAKUDN-ZJRLGHISSA-N
XLogP39.94
TPSA695.32 Ų
H-Bond Donors16
H-Bond Acceptors36
Rotatable Bonds49
Heavy Atoms284
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003920.09
LogP ≤ 539.94
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1036

Analyze methyl N-[(2S)-1-[(2S)-2-[6-[15-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(3S)-3-[5-[11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[6-[15-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(3R)-3-[6-[11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[15-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(3S)-3-[5-[11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[6-[15-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(3R)-3-[6-[11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[15-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(3S)-3-[5-[11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[6-[15-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(3R)-3-[6-[11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 158295922) is methyl N-[(2S)-1-[(2S)-2-[6-[15-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(3S)-3-[5-[11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[6-[15-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(3R)-3-[6-[11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[6-[15-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(3S)-3-[5-[11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[6-[15-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(3R)-3-[6-[11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[6-[15-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(3S)-3-[5-[11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[6-[15-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(3R)-3-[6-[11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@@H](CCSC)C(=O)C1C2CCC(C2)[C@H]1c1nc2ccc(-c3cc4ccc3CCc3ccc(c(-c5ccc6nc([C@@H]7C8CCC(C8)N7C(=O)[C@H](CCSC)NC(=O)OC)[nH]c6c5)c3)CC4)cc2[nH]1.COC(=O)N[C@@H](CCSC)C(=O)N1C2CCCCC2C[C@H]1c1nc2ccc(-c3cc4c(-c5ccc6nc([C@@H]7CC8CCCCC8N7C(=O)[C@H](CCSC)NC(=O)OC)[nH]c6c5)cc3CCc3ccc(cc3)CC4)cc2[nH]1.COC(=O)N[C@H](C(=O)N1C2CCC(C2)[C@H]1c1ncc(-c2cc3ccc2CCc2ccc(c(-c4cnc([C@@H]5C6CCC(C6)N5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)c2)CC3)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1C2CCCCC2C[C@H]1c1nc2ccc(-c3cc4c(-c5ccc6nc([C@@H]7CC8CCCCC8N7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c6c5)cc3CCc3ccc(cc3)CC4)cc2[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[6-[15-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(3S)-3-[5-[11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[6-[15-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(3R)-3-[6-[11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The InChIKey is GLXFYALRRAKUDN-ZJRLGHISSA-N. The full InChI is InChI=1S/C60H72N8O6S2.C60H72N8O6.C57H65N7O6S2.C48H60N8O6/c1-73-59(71)65-47(25-27-75-3)57(69)67-51-11-7-5-9-41(51)33-53(67)55-61-45-23-21-39(31-49(45)63-55)43-29-38-20-18-36-15-13-35(14-16-36)17-19-37(43)30-44(38)40-22-24-46-50(32-40)64-56(62-46)54-34-42-10-6-8-12-52(42)68(54)58(70)48(26-28-76-4)66-60(72)74-2;1-33(2)53(65-59(71)73-5)57(69)67-49-13-9-7-11-41(49)31-51(67)55-61-45-25-23-39(29-47(45)63-55)43-27-38-22-20-36-17-15-35(16-18-36)19-21-37(43)28-44(38)40-24-26-46-48(30-40)64-56(62-46)52-32-42-12-8-10-14-50(42)68(52)58(70)54(34(3)4)66-60(72)74-6;1-69-56(67)62-45(21-23-71-3)52(65)49-37-13-14-38(27-37)50(49)53-58-43-19-16-35(29-47(43)60-53)41-25-31-5-9-33(41)10-6-32-8-12-34(11-7-31)42(26-32)36-17-20-44-48(30-36)61-54(59-44)51-39-15-18-40(28-39)64(51)55(66)46(22-24-72-4)63-57(68)70-2;1-25(2)39(53-47(59)61-5)45(57)55-33-17-15-31(21-33)41(55)43-49-23-37(51-43)35-19-27-7-11-29(35)13-9-28-8-12-30(14-10-27)36(20-28)38-24-50-44(52-38)42-32-16-18-34(22-32)56(42)46(58)40(26(3)4)54-48(60)62-6/h13-16,21-24,29-32,41-42,47-48,51-54H,5-12,17-20,25-28,33-34H2,1-4H3,(H,61,63)(H,62,64)(H,65,71)(H,66,72);15-18,23-30,33-34,41-42,49-54H,7-14,19-22,31-32H2,1-6H3,(H,61,63)(H,62,64)(H,65,71)(H,66,72);5,8-9,12,16-17,19-20,25-26,29-30,37-40,45-46,49-51H,6-7,10-11,13-15,18,21-24,27-28H2,1-4H3,(H,58,60)(H,59,61)(H,62,67)(H,63,68);7-8,11-12,19-20,23-26,31-34,39-42H,9-10,13-18,21-22H2,1-6H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t41?,42?,47-,48-,51?,52?,53-,54-;41?,42?,49?,50?,51-,52-,53-,54-;37?,38?,39?,40?,45-,46-,49?,50+,51-;31?,32?,33?,34?,39-,40-,41-,42-/m0000/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[6-[15-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(3S)-3-[5-[11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[6-[15-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(3R)-3-[6-[11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[6-[15-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(3S)-3-[5-[11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[6-[15-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(3R)-3-[6-[11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 3920.09 g/mol, XLogP of 39.94, 49 rotatable bonds, 16 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[6-[15-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(3S)-3-[5-[11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[6-[15-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(3R)-3-[6-[11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 158295922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).