methyl N-[(2S)-1-[(2S)-2-[6-[11-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]pyrrolidin-2-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]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[11-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[5-[4-[11-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (2S)-2-[(2S)-2-[6-[11-[2-[(2S)-1-[(2S)-1-methoxycarbonylpyrrolidine-2-carbonyl]pyrrolidin-2-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]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

C222H240N32O24S4 — CID 158286811

IUPACmethyl N-[(2S)-1-[(2S)-2-[6-[11-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]pyrrolidin-2-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]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[11-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[5-[4-[11-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (2S)-2-[(2S)-2-[6-[11-[2-[(2S)-1-[(2S)-1-methoxycarbonylpyrrolidine-2-carbonyl]pyrrolidin-2-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]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1c1nc2ccc(-c3cc4ccc3CCc3ccc(c(-c5ccc6nc([C@@H]7CCCN7C(=O)[C@@H]7CCCN7C(=O)OC)[nH]c6c5)c3)CC4)cc2[nH]1.COC(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1c1nc2ccc(-c3cc4ccc3CCc3ccc(c(-c5ccc6nc([C@@H]7CCCN7C(=O)[C@H](CCSC)NC(=O)OC)[nH]c6c5)c3)CC4)cc2[nH]1.COC(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc4ccc3CCc3ccc(c(-c5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@H](CCSC)NC(=O)OC)[nH]6)cc5)c3)CC4)cc2)[nH]1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc4ccc3CCc3ccc(c(-c5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)c7ccccc7)[nH]6)cc5)c3)CC4)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C62H60N8O6.C56H64N8O6S2.C52H60N8O6S2.C52H56N8O6/c1-75-61(73)67-55(47-11-5-3-6-12-47)59(71)69-33-9-15-53(69)57-63-37-51(65-57)45-29-25-43(26-30-45)49-35-39-17-21-41(49)23-19-40-18-22-42(24-20-39)50(36-40)44-27-31-46(32-28-44)52-38-64-58(66-52)54-16-10-34-70(54)60(72)56(68-62(74)76-2)48-13-7-4-8-14-48;1-69-55(67)61-45(25-29-71-3)53(65)63-27-5-7-49(63)51-57-33-47(59-51)41-21-17-39(18-22-41)43-31-35-9-13-37(43)15-11-36-10-14-38(16-12-35)44(32-36)40-19-23-42(24-20-40)48-34-58-52(60-48)50-8-6-28-64(50)54(66)46(26-30-72-4)62-56(68)70-2;1-65-51(63)57-41(21-25-67-3)49(61)59-23-5-7-45(59)47-53-39-19-17-35(29-43(39)55-47)37-27-31-9-13-33(37)15-11-32-10-14-34(16-12-31)38(28-32)36-18-20-40-44(30-36)56-48(54-40)46-8-6-24-60(46)50(62)42(22-26-68-4)58-52(64)66-2;1-65-51(63)59-25-5-9-45(59)49(61)57-23-3-7-43(57)47-53-39-21-19-35(29-41(39)55-47)37-27-31-11-15-33(37)17-13-32-12-16-34(18-14-31)38(28-32)36-20-22-40-42(30-36)56-48(54-40)44-8-4-24-58(44)50(62)46-10-6-26-60(46)52(64)66-2/h3-8,11-14,17-18,21-22,25-32,35-38,53-56H,9-10,15-16,19-20,23-24,33-34H2,1-2H3,(H,63,65)(H,64,66)(H,67,73)(H,68,74);9-10,13-14,17-24,31-34,45-46,49-50H,5-8,11-12,15-16,25-30H2,1-4H3,(H,57,59)(H,58,60)(H,61,67)(H,62,68);9-10,13-14,17-20,27-30,41-42,45-46H,5-8,11-12,15-16,21-26H2,1-4H3,(H,53,55)(H,54,56)(H,57,63)(H,58,64);11-12,15-16,19-22,27-30,43-46H,3-10,13-14,17-18,23-26H2,1-2H3,(H,53,55)(H,54,56)/t53-,54-,55-,56-;45-,46-,49-,50-;41-,42-,45-,46-;43-,44-,45-,46-/m0000/s1
InChIKeyGKWMFCAUIRRCNQ-WROGLBFASA-N
MW3868.83 g/mol
LogP38.56
Rot. Bonds48

About methyl N-[(2S)-1-[(2S)-2-[6-[11-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]pyrrolidin-2-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]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[11-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[5-[4-[11-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (2S)-2-[(2S)-2-[6-[11-[2-[(2S)-1-[(2S)-1-methoxycarbonylpyrrolidine-2-carbonyl]pyrrolidin-2-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]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

methyl N-[(2S)-1-[(2S)-2-[6-[11-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]pyrrolidin-2-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]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[11-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[5-[4-[11-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (2S)-2-[(2S)-2-[6-[11-[2-[(2S)-1-[(2S)-1-methoxycarbonylpyrrolidine-2-carbonyl]pyrrolidin-2-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]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 158286811) has the molecular formula C222H240N32O24S4 and a molecular weight of 3868.83 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[11-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]pyrrolidin-2-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]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[11-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[5-[4-[11-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (2S)-2-[(2S)-2-[6-[11-[2-[(2S)-1-[(2S)-1-methoxycarbonylpyrrolidine-2-carbonyl]pyrrolidin-2-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]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[6-[11-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]pyrrolidin-2-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]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[11-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[5-[4-[11-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (2S)-2-[(2S)-2-[6-[11-[2-[(2S)-1-[(2S)-1-methoxycarbonylpyrrolidine-2-carbonyl]pyrrolidin-2-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]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID158286811
Molecular FormulaC222H240N32O24S4
Molecular Weight3868.83 g/mol
Exact Mass3865.74
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[6-[11-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]pyrrolidin-2-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]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[11-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[5-[4-[11-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (2S)-2-[(2S)-2-[6-[11-[2-[(2S)-1-[(2S)-1-methoxycarbonylpyrrolidine-2-carbonyl]pyrrolidin-2-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]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1c1nc2ccc(-c3cc4ccc3CCc3ccc(c(-c5ccc6nc([C@@H]7CCCN7C(=O)[C@@H]7CCCN7C(=O)OC)[nH]c6c5)c3)CC4)cc2[nH]1.COC(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1c1nc2ccc(-c3cc4ccc3CCc3ccc(c(-c5ccc6nc([C@@H]7CCCN7C(=O)[C@H](CCSC)NC(=O)OC)[nH]c6c5)c3)CC4)cc2[nH]1.COC(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc4ccc3CCc3ccc(c(-c5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@H](CCSC)NC(=O)OC)[nH]6)cc5)c3)CC4)cc2)[nH]1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc4ccc3CCc3ccc(c(-c5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)c7ccccc7)[nH]6)cc5)c3)CC4)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C62H60N8O6.C56H64N8O6S2.C52H60N8O6S2.C52H56N8O6/c1-75-61(73)67-55(47-11-5-3-6-12-47)59(71)69-33-9-15-53(69)57-63-37-51(65-57)45-29-25-43(26-30-45)49-35-39-17-21-41(49)23-19-40-18-22-42(24-20-39)50(36-40)44-27-31-46(32-28-44)52-38-64-58(66-52)54-16-10-34-70(54)60(72)56(68-62(74)76-2)48-13-7-4-8-14-48;1-69-55(67)61-45(25-29-71-3)53(65)63-27-5-7-49(63)51-57-33-47(59-51)41-21-17-39(18-22-41)43-31-35-9-13-37(43)15-11-36-10-14-38(16-12-35)44(32-36)40-19-23-42(24-20-40)48-34-58-52(60-48)50-8-6-28-64(50)54(66)46(26-30-72-4)62-56(68)70-2;1-65-51(63)57-41(21-25-67-3)49(61)59-23-5-7-45(59)47-53-39-19-17-35(29-43(39)55-47)37-27-31-9-13-33(37)15-11-32-10-14-34(16-12-31)38(28-32)36-18-20-40-44(30-36)56-48(54-40)46-8-6-24-60(46)50(62)42(22-26-68-4)58-52(64)66-2;1-65-51(63)59-25-5-9-45(59)49(61)57-23-3-7-43(57)47-53-39-21-19-35(29-41(39)55-47)37-27-31-11-15-33(37)17-13-32-12-16-34(18-14-31)38(28-32)36-20-22-40-42(30-36)56-48(54-40)44-8-4-24-58(44)50(62)46-10-6-26-60(46)52(64)66-2/h3-8,11-14,17-18,21-22,25-32,35-38,53-56H,9-10,15-16,19-20,23-24,33-34H2,1-2H3,(H,63,65)(H,64,66)(H,67,73)(H,68,74);9-10,13-14,17-24,31-34,45-46,49-50H,5-8,11-12,15-16,25-30H2,1-4H3,(H,57,59)(H,58,60)(H,61,67)(H,62,68);9-10,13-14,17-20,27-30,41-42,45-46H,5-8,11-12,15-16,21-26H2,1-4H3,(H,53,55)(H,54,56)(H,57,63)(H,58,64);11-12,15-16,19-22,27-30,43-46H,3-10,13-14,17-18,23-26H2,1-2H3,(H,53,55)(H,54,56)/t53-,54-,55-,56-;45-,46-,49-,50-;41-,42-,45-,46-;43-,44-,45-,46-/m0000/s1
InChIKeyGKWMFCAUIRRCNQ-WROGLBFASA-N
XLogP38.56
TPSA680.98 Ų
H-Bond Donors14
H-Bond Acceptors36
Rotatable Bonds48
Heavy Atoms282
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003868.83
LogP ≤ 538.56
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1036

Analyze methyl N-[(2S)-1-[(2S)-2-[6-[11-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]pyrrolidin-2-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]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[11-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[5-[4-[11-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (2S)-2-[(2S)-2-[6-[11-[2-[(2S)-1-[(2S)-1-methoxycarbonylpyrrolidine-2-carbonyl]pyrrolidin-2-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]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate with MolForge

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What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[11-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]pyrrolidin-2-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]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[11-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[5-[4-[11-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (2S)-2-[(2S)-2-[6-[11-[2-[(2S)-1-[(2S)-1-methoxycarbonylpyrrolidine-2-carbonyl]pyrrolidin-2-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]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[11-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]pyrrolidin-2-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]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[11-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[5-[4-[11-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (2S)-2-[(2S)-2-[6-[11-[2-[(2S)-1-[(2S)-1-methoxycarbonylpyrrolidine-2-carbonyl]pyrrolidin-2-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]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (CID 158286811) is methyl N-[(2S)-1-[(2S)-2-[6-[11-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]pyrrolidin-2-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]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[11-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[5-[4-[11-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (2S)-2-[(2S)-2-[6-[11-[2-[(2S)-1-[(2S)-1-methoxycarbonylpyrrolidine-2-carbonyl]pyrrolidin-2-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]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[6-[11-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]pyrrolidin-2-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]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[11-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[5-[4-[11-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (2S)-2-[(2S)-2-[6-[11-[2-[(2S)-1-[(2S)-1-methoxycarbonylpyrrolidine-2-carbonyl]pyrrolidin-2-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]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[6-[11-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]pyrrolidin-2-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]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[11-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[5-[4-[11-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (2S)-2-[(2S)-2-[6-[11-[2-[(2S)-1-[(2S)-1-methoxycarbonylpyrrolidine-2-carbonyl]pyrrolidin-2-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]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is COC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1c1nc2ccc(-c3cc4ccc3CCc3ccc(c(-c5ccc6nc([C@@H]7CCCN7C(=O)[C@@H]7CCCN7C(=O)OC)[nH]c6c5)c3)CC4)cc2[nH]1.COC(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1c1nc2ccc(-c3cc4ccc3CCc3ccc(c(-c5ccc6nc([C@@H]7CCCN7C(=O)[C@H](CCSC)NC(=O)OC)[nH]c6c5)c3)CC4)cc2[nH]1.COC(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc4ccc3CCc3ccc(c(-c5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@H](CCSC)NC(=O)OC)[nH]6)cc5)c3)CC4)cc2)[nH]1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc4ccc3CCc3ccc(c(-c5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)c7ccccc7)[nH]6)cc5)c3)CC4)cc2)[nH]1)c1ccccc1.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[6-[11-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]pyrrolidin-2-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]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[11-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[5-[4-[11-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (2S)-2-[(2S)-2-[6-[11-[2-[(2S)-1-[(2S)-1-methoxycarbonylpyrrolidine-2-carbonyl]pyrrolidin-2-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]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is GKWMFCAUIRRCNQ-WROGLBFASA-N. The full InChI is InChI=1S/C62H60N8O6.C56H64N8O6S2.C52H60N8O6S2.C52H56N8O6/c1-75-61(73)67-55(47-11-5-3-6-12-47)59(71)69-33-9-15-53(69)57-63-37-51(65-57)45-29-25-43(26-30-45)49-35-39-17-21-41(49)23-19-40-18-22-42(24-20-39)50(36-40)44-27-31-46(32-28-44)52-38-64-58(66-52)54-16-10-34-70(54)60(72)56(68-62(74)76-2)48-13-7-4-8-14-48;1-69-55(67)61-45(25-29-71-3)53(65)63-27-5-7-49(63)51-57-33-47(59-51)41-21-17-39(18-22-41)43-31-35-9-13-37(43)15-11-36-10-14-38(16-12-35)44(32-36)40-19-23-42(24-20-40)48-34-58-52(60-48)50-8-6-28-64(50)54(66)46(26-30-72-4)62-56(68)70-2;1-65-51(63)57-41(21-25-67-3)49(61)59-23-5-7-45(59)47-53-39-19-17-35(29-43(39)55-47)37-27-31-9-13-33(37)15-11-32-10-14-34(16-12-31)38(28-32)36-18-20-40-44(30-36)56-48(54-40)46-8-6-24-60(46)50(62)42(22-26-68-4)58-52(64)66-2;1-65-51(63)59-25-5-9-45(59)49(61)57-23-3-7-43(57)47-53-39-21-19-35(29-41(39)55-47)37-27-31-11-15-33(37)17-13-32-12-16-34(18-14-31)38(28-32)36-20-22-40-42(30-36)56-48(54-40)44-8-4-24-58(44)50(62)46-10-6-26-60(46)52(64)66-2/h3-8,11-14,17-18,21-22,25-32,35-38,53-56H,9-10,15-16,19-20,23-24,33-34H2,1-2H3,(H,63,65)(H,64,66)(H,67,73)(H,68,74);9-10,13-14,17-24,31-34,45-46,49-50H,5-8,11-12,15-16,25-30H2,1-4H3,(H,57,59)(H,58,60)(H,61,67)(H,62,68);9-10,13-14,17-20,27-30,41-42,45-46H,5-8,11-12,15-16,21-26H2,1-4H3,(H,53,55)(H,54,56)(H,57,63)(H,58,64);11-12,15-16,19-22,27-30,43-46H,3-10,13-14,17-18,23-26H2,1-2H3,(H,53,55)(H,54,56)/t53-,54-,55-,56-;45-,46-,49-,50-;41-,42-,45-,46-;43-,44-,45-,46-/m0000/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[6-[11-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]pyrrolidin-2-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]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[11-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[5-[4-[11-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (2S)-2-[(2S)-2-[6-[11-[2-[(2S)-1-[(2S)-1-methoxycarbonylpyrrolidine-2-carbonyl]pyrrolidin-2-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]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
methyl N-[(2S)-1-[(2S)-2-[6-[11-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]pyrrolidin-2-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]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[11-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[5-[4-[11-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (2S)-2-[(2S)-2-[6-[11-[2-[(2S)-1-[(2S)-1-methoxycarbonylpyrrolidine-2-carbonyl]pyrrolidin-2-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]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 3868.83 g/mol, XLogP of 38.56, 48 rotatable bonds, 14 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[6-[11-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]pyrrolidin-2-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]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[11-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[5-[4-[11-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (2S)-2-[(2S)-2-[6-[11-[2-[(2S)-1-[(2S)-1-methoxycarbonylpyrrolidine-2-carbonyl]pyrrolidin-2-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]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 158286811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).