N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide;methyl N-[1-[(2S)-2-[7-[5-[2-[(2S)-1-(2-acetamido-2-deuterio-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-deuterio-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]sulfamate

C164H188N32O21S6 — CID 158732750

IUPACN-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide;methyl N-[1-[(2S)-2-[7-[5-[2-[(2S)-1-(2-acetamido-2-deuterio-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-deuterio-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]sulfamate
SMILESCC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(C)=O)C(C)C)nc54)c3)s2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(C)=O)c6ccccc6)[nH]5)s4)ccc32)[nH]1)c1ccccc1.COS(=O)(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NS(C)(=O)=O)C(C)C)[nH]5)s4)ccc32)[nH]1)C(C)C.[2H]C(NC(C)=O)(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6CCCN6C(=O)C([2H])(NC(=O)OC)C(C)C)nc54)c3)s2)[nH]1)C(C)C
InChIInChI=1S/C46H44N8O5S.C40H48N8O5S.C40H48N8O4S.C38H48N8O7S3/c1-27(55)48-39(28-11-5-3-6-12-28)44(56)53-23-9-15-35(53)42-47-26-34(50-42)38-22-21-37(60-38)31-17-19-32-30(25-31)18-20-33-41(32)51-43(49-33)36-16-10-24-54(36)45(57)40(52-46(58)59-2)29-13-7-4-8-14-29;1-21(2)33(42-23(5)49)38(50)47-17-7-9-29(47)36-41-20-28(44-36)32-16-15-31(54-32)25-11-13-26-24(19-25)12-14-27-35(26)45-37(43-27)30-10-8-18-48(30)39(51)34(22(3)4)46-40(52)53-6;1-21(2)34(42-23(5)49)39(51)47-17-7-9-30(47)37-41-20-29(45-37)33-16-15-32(53-33)26-11-13-27-25(19-26)12-14-28-36(27)46-38(44-28)31-10-8-18-48(31)40(52)35(22(3)4)43-24(6)50;1-21(2)32(43-55(6,49)50)37(47)45-17-7-9-28(45)35-39-20-27(41-35)31-16-15-30(54-31)24-11-13-25-23(19-24)12-14-26-34(25)42-36(40-26)29-10-8-18-46(29)38(48)33(22(3)4)44-56(51,52)53-5/h3-8,11-14,17-22,25-26,35-36,39-40H,9-10,15-16,23-24H2,1-2H3,(H,47,50)(H,48,55)(H,49,51)(H,52,58);11-16,19-22,29-30,33-34H,7-10,17-18H2,1-6H3,(H,41,44)(H,42,49)(H,43,45)(H,46,52);11-16,19-22,30-31,34-35H,7-10,17-18H2,1-6H3,(H,41,45)(H,42,49)(H,43,50)(H,44,46);11-16,19-22,28-29,32-33,43-44H,7-10,17-18H2,1-6H3,(H,39,41)(H,40,42)/t35-,36-,39-,40-;29-,30-,33?,34?;30-,31-,34-,35-;28-,29-,32-,33-/m0000/s1/i;33D,34D;;
InChIKeyILHKFUXUUBYMBD-RTYXQNFSSA-N
MW3137.93 g/mol
LogP26.56
Rot. Bonds43

About N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide;methyl N-[1-[(2S)-2-[7-[5-[2-[(2S)-1-(2-acetamido-2-deuterio-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-deuterio-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]sulfamate

N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide;methyl N-[1-[(2S)-2-[7-[5-[2-[(2S)-1-(2-acetamido-2-deuterio-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-deuterio-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]sulfamate (PubChem CID 158732750) has the molecular formula C164H188N32O21S6 and a molecular weight of 3137.93 g/mol. Its IUPAC name is N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide;methyl N-[1-[(2S)-2-[7-[5-[2-[(2S)-1-(2-acetamido-2-deuterio-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-deuterio-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]sulfamate.

Molecular Properties

Compound NameN-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide;methyl N-[1-[(2S)-2-[7-[5-[2-[(2S)-1-(2-acetamido-2-deuterio-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-deuterio-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]sulfamate
PubChem CID158732750
Molecular FormulaC164H188N32O21S6
Molecular Weight3137.93 g/mol
Exact Mass3135.31
IUPAC NameN-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide;methyl N-[1-[(2S)-2-[7-[5-[2-[(2S)-1-(2-acetamido-2-deuterio-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-deuterio-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]sulfamate
SMILESCC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(C)=O)C(C)C)nc54)c3)s2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(C)=O)c6ccccc6)[nH]5)s4)ccc32)[nH]1)c1ccccc1.COS(=O)(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NS(C)(=O)=O)C(C)C)[nH]5)s4)ccc32)[nH]1)C(C)C.[2H]C(NC(C)=O)(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6CCCN6C(=O)C([2H])(NC(=O)OC)C(C)C)nc54)c3)s2)[nH]1)C(C)C
InChIInChI=1S/C46H44N8O5S.C40H48N8O5S.C40H48N8O4S.C38H48N8O7S3/c1-27(55)48-39(28-11-5-3-6-12-28)44(56)53-23-9-15-35(53)42-47-26-34(50-42)38-22-21-37(60-38)31-17-19-32-30(25-31)18-20-33-41(32)51-43(49-33)36-16-10-24-54(36)45(57)40(52-46(58)59-2)29-13-7-4-8-14-29;1-21(2)33(42-23(5)49)38(50)47-17-7-9-29(47)36-41-20-28(44-36)32-16-15-31(54-32)25-11-13-26-24(19-25)12-14-27-35(26)45-37(43-27)30-10-8-18-48(30)39(51)34(22(3)4)46-40(52)53-6;1-21(2)34(42-23(5)49)39(51)47-17-7-9-30(47)37-41-20-29(45-37)33-16-15-32(53-33)26-11-13-27-25(19-26)12-14-28-36(27)46-38(44-28)31-10-8-18-48(31)40(52)35(22(3)4)43-24(6)50;1-21(2)32(43-55(6,49)50)37(47)45-17-7-9-28(45)35-39-20-27(41-35)31-16-15-30(54-31)24-11-13-25-23(19-24)12-14-26-34(25)42-36(40-26)29-10-8-18-46(29)38(48)33(22(3)4)44-56(51,52)53-5/h3-8,11-14,17-22,25-26,35-36,39-40H,9-10,15-16,23-24H2,1-2H3,(H,47,50)(H,48,55)(H,49,51)(H,52,58);11-16,19-22,29-30,33-34H,7-10,17-18H2,1-6H3,(H,41,44)(H,42,49)(H,43,45)(H,46,52);11-16,19-22,30-31,34-35H,7-10,17-18H2,1-6H3,(H,41,45)(H,42,49)(H,43,50)(H,44,46);11-16,19-22,28-29,32-33,43-44H,7-10,17-18H2,1-6H3,(H,39,41)(H,40,42)/t35-,36-,39-,40-;29-,30-,33?,34?;30-,31-,34-,35-;28-,29-,32-,33-/m0000/s1/i;33D,34D;;
InChIKeyILHKFUXUUBYMBD-RTYXQNFSSA-N
XLogP26.56
TPSA686.55 Ų
H-Bond Donors16
H-Bond Acceptors33
Rotatable Bonds43
Heavy Atoms223
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003137.93
LogP ≤ 526.56
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1033

Analyze N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide;methyl N-[1-[(2S)-2-[7-[5-[2-[(2S)-1-(2-acetamido-2-deuterio-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-deuterio-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]sulfamate with MolForge

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Related Compounds

Samatasvir
CID 58310140
methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 49869012
methyl N-[(1R)-2-[(2S)-2-[6-[3-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 53303063
Methyl N-[(1S)-1-[(2S,4S)-2-[4-[5-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-4-methyl-pyrrolidin-2-yl]-1H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]-1H-imidazol-2-yl]-4-methyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 53467148
methyl N-[(1S)-1-[(2S,4S)-2-[5-[4-[5-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-4-methyl-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]-4-methyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 53467590
methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 57816614
methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]benzo[e][1,3]benzothiazol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 71679066
Hcv-IN-7
CID 71679232
methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4,5-dihydrobenzo[g][1]benzothiol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 117804865
methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]-3-thiophen-2-ylphenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 127025642
methyl N-[(2S)-1-[(3R)-3-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-1,1-dioxo-1,4-thiazinan-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 127040221
methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 127041534

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide;methyl N-[1-[(2S)-2-[7-[5-[2-[(2S)-1-(2-acetamido-2-deuterio-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-deuterio-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]sulfamate?
The IUPAC name of N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide;methyl N-[1-[(2S)-2-[7-[5-[2-[(2S)-1-(2-acetamido-2-deuterio-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-deuterio-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]sulfamate (CID 158732750) is N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide;methyl N-[1-[(2S)-2-[7-[5-[2-[(2S)-1-(2-acetamido-2-deuterio-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-deuterio-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]sulfamate.
What is the SMILES notation for N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide;methyl N-[1-[(2S)-2-[7-[5-[2-[(2S)-1-(2-acetamido-2-deuterio-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-deuterio-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]sulfamate?
The canonical SMILES for N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide;methyl N-[1-[(2S)-2-[7-[5-[2-[(2S)-1-(2-acetamido-2-deuterio-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-deuterio-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]sulfamate is CC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(C)=O)C(C)C)nc54)c3)s2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(C)=O)c6ccccc6)[nH]5)s4)ccc32)[nH]1)c1ccccc1.COS(=O)(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NS(C)(=O)=O)C(C)C)[nH]5)s4)ccc32)[nH]1)C(C)C.[2H]C(NC(C)=O)(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6CCCN6C(=O)C([2H])(NC(=O)OC)C(C)C)nc54)c3)s2)[nH]1)C(C)C.
What is the InChIKey of N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide;methyl N-[1-[(2S)-2-[7-[5-[2-[(2S)-1-(2-acetamido-2-deuterio-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-deuterio-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]sulfamate?
The InChIKey is ILHKFUXUUBYMBD-RTYXQNFSSA-N. The full InChI is InChI=1S/C46H44N8O5S.C40H48N8O5S.C40H48N8O4S.C38H48N8O7S3/c1-27(55)48-39(28-11-5-3-6-12-28)44(56)53-23-9-15-35(53)42-47-26-34(50-42)38-22-21-37(60-38)31-17-19-32-30(25-31)18-20-33-41(32)51-43(49-33)36-16-10-24-54(36)45(57)40(52-46(58)59-2)29-13-7-4-8-14-29;1-21(2)33(42-23(5)49)38(50)47-17-7-9-29(47)36-41-20-28(44-36)32-16-15-31(54-32)25-11-13-26-24(19-25)12-14-27-35(26)45-37(43-27)30-10-8-18-48(30)39(51)34(22(3)4)46-40(52)53-6;1-21(2)34(42-23(5)49)39(51)47-17-7-9-30(47)37-41-20-29(45-37)33-16-15-32(53-33)26-11-13-27-25(19-26)12-14-28-36(27)46-38(44-28)31-10-8-18-48(31)40(52)35(22(3)4)43-24(6)50;1-21(2)32(43-55(6,49)50)37(47)45-17-7-9-28(45)35-39-20-27(41-35)31-16-15-30(54-31)24-11-13-25-23(19-24)12-14-26-34(25)42-36(40-26)29-10-8-18-46(29)38(48)33(22(3)4)44-56(51,52)53-5/h3-8,11-14,17-22,25-26,35-36,39-40H,9-10,15-16,23-24H2,1-2H3,(H,47,50)(H,48,55)(H,49,51)(H,52,58);11-16,19-22,29-30,33-34H,7-10,17-18H2,1-6H3,(H,41,44)(H,42,49)(H,43,45)(H,46,52);11-16,19-22,30-31,34-35H,7-10,17-18H2,1-6H3,(H,41,45)(H,42,49)(H,43,50)(H,44,46);11-16,19-22,28-29,32-33,43-44H,7-10,17-18H2,1-6H3,(H,39,41)(H,40,42)/t35-,36-,39-,40-;29-,30-,33?,34?;30-,31-,34-,35-;28-,29-,32-,33-/m0000/s1/i;33D,34D;;.
What are the key properties of N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide;methyl N-[1-[(2S)-2-[7-[5-[2-[(2S)-1-(2-acetamido-2-deuterio-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-deuterio-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]sulfamate?
N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide;methyl N-[1-[(2S)-2-[7-[5-[2-[(2S)-1-(2-acetamido-2-deuterio-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-deuterio-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]sulfamate has a molecular weight of 3137.93 g/mol, XLogP of 26.56, 43 rotatable bonds, 16 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide;methyl N-[1-[(2S)-2-[7-[5-[2-[(2S)-1-(2-acetamido-2-deuterio-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-deuterio-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]sulfamate is sourced from PubChem (CID 158732750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).