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-[1-[(2S)-2-[7-[5-[2-[(2S)-1-(2-acetamido-3-methylbutanoyl)-4,4-dideuteriopyrrolidin-2-yl]-1H-imidazol-5-yl]-3,4-dideuteriothiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]-4,4-dideuteriopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-benzofuran-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluoro-1-benzofuran-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C172H197FN32O22S2 — CID 158177488

IUPACmethyl 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-[1-[(2S)-2-[7-[5-[2-[(2S)-1-(2-acetamido-3-methylbutanoyl)-4,4-dideuteriopyrrolidin-2-yl]-1H-imidazol-5-yl]-3,4-dideuteriothiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]-4,4-dideuteriopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-benzofuran-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluoro-1-benzofuran-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc5oc(-c6ccc7nc([C@@H]8CCCN8C(=O)[C@@H](NC(C)=O)C(C)C)[nH]c7c6)cc5c4)ccc32)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4oc5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(C)=O)C(C)C)[nH]6)cc5c4F)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.[2H]c1c(-c2ccc3c(ccc4[nH]c([C@@H]5CC([2H])([2H])CN5C(=O)C(NC(=O)OC)C(C)C)nc43)c2)sc(-c2cnc([C@@H]3CC([2H])([2H])CN3C(=O)C(NC(C)=O)C(C)C)[nH]2)c1[2H]
InChIInChI=1S/C48H52N8O6.C44H49FN8O6.2C40H48N8O5S/c1-25(2)41(49-27(5)57)46(58)55-19-7-9-37(55)44-50-34-16-13-31(23-36(34)52-44)40-24-32-22-29(14-18-39(32)62-40)28-11-15-33-30(21-28)12-17-35-43(33)53-45(51-35)38-10-8-20-56(38)47(59)42(26(3)4)54-48(60)61-6;1-22(2)36(47-24(5)54)42(55)52-17-7-9-32(52)40-46-21-31(49-40)26-13-16-34-29(20-26)35(45)39(59-34)27-11-14-28-25(19-27)12-15-30-38(28)50-41(48-30)33-10-8-18-53(33)43(56)37(23(3)4)51-44(57)58-6;2*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/h11-18,21-26,37-38,41-42H,7-10,19-20H2,1-6H3,(H,49,57)(H,50,52)(H,51,53)(H,54,60);11-16,19-23,32-33,36-37H,7-10,17-18H2,1-6H3,(H,46,49)(H,47,54)(H,48,50)(H,51,57);2*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)/t37-,38-,41-,42-;32-,33-,36-,37-;2*29-,30-,33?,34?/m0000/s1/i;;7D2,8D2,15D,16D;33D,34D
InChIKeyFYEFFZUUELQVJM-SJQLSGSVSA-N
MW3155.85 g/mol
LogP29.47
Rot. Bonds40

About 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-[1-[(2S)-2-[7-[5-[2-[(2S)-1-(2-acetamido-3-methylbutanoyl)-4,4-dideuteriopyrrolidin-2-yl]-1H-imidazol-5-yl]-3,4-dideuteriothiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]-4,4-dideuteriopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-benzofuran-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluoro-1-benzofuran-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

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-[1-[(2S)-2-[7-[5-[2-[(2S)-1-(2-acetamido-3-methylbutanoyl)-4,4-dideuteriopyrrolidin-2-yl]-1H-imidazol-5-yl]-3,4-dideuteriothiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]-4,4-dideuteriopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-benzofuran-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluoro-1-benzofuran-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 158177488) has the molecular formula C172H197FN32O22S2 and a molecular weight of 3155.85 g/mol. Its IUPAC name is 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-[1-[(2S)-2-[7-[5-[2-[(2S)-1-(2-acetamido-3-methylbutanoyl)-4,4-dideuteriopyrrolidin-2-yl]-1H-imidazol-5-yl]-3,4-dideuteriothiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]-4,4-dideuteriopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-benzofuran-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluoro-1-benzofuran-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl 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-[1-[(2S)-2-[7-[5-[2-[(2S)-1-(2-acetamido-3-methylbutanoyl)-4,4-dideuteriopyrrolidin-2-yl]-1H-imidazol-5-yl]-3,4-dideuteriothiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]-4,4-dideuteriopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-benzofuran-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluoro-1-benzofuran-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID158177488
Molecular FormulaC172H197FN32O22S2
Molecular Weight3155.85 g/mol
Exact Mass3153.52
IUPAC Namemethyl 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-[1-[(2S)-2-[7-[5-[2-[(2S)-1-(2-acetamido-3-methylbutanoyl)-4,4-dideuteriopyrrolidin-2-yl]-1H-imidazol-5-yl]-3,4-dideuteriothiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]-4,4-dideuteriopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-benzofuran-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluoro-1-benzofuran-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc5oc(-c6ccc7nc([C@@H]8CCCN8C(=O)[C@@H](NC(C)=O)C(C)C)[nH]c7c6)cc5c4)ccc32)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4oc5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(C)=O)C(C)C)[nH]6)cc5c4F)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.[2H]c1c(-c2ccc3c(ccc4[nH]c([C@@H]5CC([2H])([2H])CN5C(=O)C(NC(=O)OC)C(C)C)nc43)c2)sc(-c2cnc([C@@H]3CC([2H])([2H])CN3C(=O)C(NC(C)=O)C(C)C)[nH]2)c1[2H]
InChIInChI=1S/C48H52N8O6.C44H49FN8O6.2C40H48N8O5S/c1-25(2)41(49-27(5)57)46(58)55-19-7-9-37(55)44-50-34-16-13-31(23-36(34)52-44)40-24-32-22-29(14-18-39(32)62-40)28-11-15-33-30(21-28)12-17-35-43(33)53-45(51-35)38-10-8-20-56(38)47(59)42(26(3)4)54-48(60)61-6;1-22(2)36(47-24(5)54)42(55)52-17-7-9-32(52)40-46-21-31(49-40)26-13-16-34-29(20-26)35(45)39(59-34)27-11-14-28-25(19-27)12-15-30-38(28)50-41(48-30)33-10-8-18-53(33)43(56)37(23(3)4)51-44(57)58-6;2*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/h11-18,21-26,37-38,41-42H,7-10,19-20H2,1-6H3,(H,49,57)(H,50,52)(H,51,53)(H,54,60);11-16,19-23,32-33,36-37H,7-10,17-18H2,1-6H3,(H,46,49)(H,47,54)(H,48,50)(H,51,57);2*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)/t37-,38-,41-,42-;32-,33-,36-,37-;2*29-,30-,33?,34?/m0000/s1/i;;7D2,8D2,15D,16D;33D,34D
InChIKeyFYEFFZUUELQVJM-SJQLSGSVSA-N
XLogP29.47
TPSA687.92 Ų
H-Bond Donors16
H-Bond Acceptors32
Rotatable Bonds40
Heavy Atoms229
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003155.85
LogP ≤ 529.47
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1032

Analyze 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-[1-[(2S)-2-[7-[5-[2-[(2S)-1-(2-acetamido-3-methylbutanoyl)-4,4-dideuteriopyrrolidin-2-yl]-1H-imidazol-5-yl]-3,4-dideuteriothiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]-4,4-dideuteriopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-benzofuran-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluoro-1-benzofuran-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

Velpatasvir
CID 67683363
methyl N-[(1R)-2-[(2S,4S)-2-[5-[6-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 67681739
methyl N-[(1R)-2-[(2S)-2-[5-[6-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 67682380
methyl N-[(1R)-2-[(2S)-2-[17-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 67682413
methyl N-[(1R)-2-[(2S,4S)-2-[5-[6-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 67682880
methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(5-propan-2-ylthiophen-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 76955739
methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 76955743
methyl N-[(2S)-1-[(2S)-2-[5-[6-[5-(dimethylcarbamoyl)thiophen-2-yl]-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 76955774
methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(5-propylthiophen-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 77107882
2-Desmethyl-3-methylvelpatasvir
CID 86688348
methyl {(2S)-1-[(2S,5 S)-2-(9-{2-[(2S,4S)-1-{(2R)-2-[(methoxycarbonyl)amino]-2-phenylacetyl}-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl}-1,11-dihydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-2-yl)-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate
CID 86688381
methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(methoxymethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 122527603

Frequently Asked Questions

What is the IUPAC name of 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-[1-[(2S)-2-[7-[5-[2-[(2S)-1-(2-acetamido-3-methylbutanoyl)-4,4-dideuteriopyrrolidin-2-yl]-1H-imidazol-5-yl]-3,4-dideuteriothiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]-4,4-dideuteriopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-benzofuran-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluoro-1-benzofuran-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of 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-[1-[(2S)-2-[7-[5-[2-[(2S)-1-(2-acetamido-3-methylbutanoyl)-4,4-dideuteriopyrrolidin-2-yl]-1H-imidazol-5-yl]-3,4-dideuteriothiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]-4,4-dideuteriopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-benzofuran-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluoro-1-benzofuran-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 158177488) is 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-[1-[(2S)-2-[7-[5-[2-[(2S)-1-(2-acetamido-3-methylbutanoyl)-4,4-dideuteriopyrrolidin-2-yl]-1H-imidazol-5-yl]-3,4-dideuteriothiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]-4,4-dideuteriopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-benzofuran-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluoro-1-benzofuran-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for 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-[1-[(2S)-2-[7-[5-[2-[(2S)-1-(2-acetamido-3-methylbutanoyl)-4,4-dideuteriopyrrolidin-2-yl]-1H-imidazol-5-yl]-3,4-dideuteriothiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]-4,4-dideuteriopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-benzofuran-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluoro-1-benzofuran-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for 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-[1-[(2S)-2-[7-[5-[2-[(2S)-1-(2-acetamido-3-methylbutanoyl)-4,4-dideuteriopyrrolidin-2-yl]-1H-imidazol-5-yl]-3,4-dideuteriothiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]-4,4-dideuteriopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-benzofuran-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluoro-1-benzofuran-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc5oc(-c6ccc7nc([C@@H]8CCCN8C(=O)[C@@H](NC(C)=O)C(C)C)[nH]c7c6)cc5c4)ccc32)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4oc5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(C)=O)C(C)C)[nH]6)cc5c4F)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.[2H]c1c(-c2ccc3c(ccc4[nH]c([C@@H]5CC([2H])([2H])CN5C(=O)C(NC(=O)OC)C(C)C)nc43)c2)sc(-c2cnc([C@@H]3CC([2H])([2H])CN3C(=O)C(NC(C)=O)C(C)C)[nH]2)c1[2H].
What is the InChIKey of 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-[1-[(2S)-2-[7-[5-[2-[(2S)-1-(2-acetamido-3-methylbutanoyl)-4,4-dideuteriopyrrolidin-2-yl]-1H-imidazol-5-yl]-3,4-dideuteriothiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]-4,4-dideuteriopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-benzofuran-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluoro-1-benzofuran-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is FYEFFZUUELQVJM-SJQLSGSVSA-N. The full InChI is InChI=1S/C48H52N8O6.C44H49FN8O6.2C40H48N8O5S/c1-25(2)41(49-27(5)57)46(58)55-19-7-9-37(55)44-50-34-16-13-31(23-36(34)52-44)40-24-32-22-29(14-18-39(32)62-40)28-11-15-33-30(21-28)12-17-35-43(33)53-45(51-35)38-10-8-20-56(38)47(59)42(26(3)4)54-48(60)61-6;1-22(2)36(47-24(5)54)42(55)52-17-7-9-32(52)40-46-21-31(49-40)26-13-16-34-29(20-26)35(45)39(59-34)27-11-14-28-25(19-27)12-15-30-38(28)50-41(48-30)33-10-8-18-53(33)43(56)37(23(3)4)51-44(57)58-6;2*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/h11-18,21-26,37-38,41-42H,7-10,19-20H2,1-6H3,(H,49,57)(H,50,52)(H,51,53)(H,54,60);11-16,19-23,32-33,36-37H,7-10,17-18H2,1-6H3,(H,46,49)(H,47,54)(H,48,50)(H,51,57);2*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)/t37-,38-,41-,42-;32-,33-,36-,37-;2*29-,30-,33?,34?/m0000/s1/i;;7D2,8D2,15D,16D;33D,34D.
What are the key properties of 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-[1-[(2S)-2-[7-[5-[2-[(2S)-1-(2-acetamido-3-methylbutanoyl)-4,4-dideuteriopyrrolidin-2-yl]-1H-imidazol-5-yl]-3,4-dideuteriothiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]-4,4-dideuteriopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-benzofuran-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluoro-1-benzofuran-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
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-[1-[(2S)-2-[7-[5-[2-[(2S)-1-(2-acetamido-3-methylbutanoyl)-4,4-dideuteriopyrrolidin-2-yl]-1H-imidazol-5-yl]-3,4-dideuteriothiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]-4,4-dideuteriopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-benzofuran-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluoro-1-benzofuran-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 3155.85 g/mol, XLogP of 29.47, 40 rotatable bonds, 16 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 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-[1-[(2S)-2-[7-[5-[2-[(2S)-1-(2-acetamido-3-methylbutanoyl)-4,4-dideuteriopyrrolidin-2-yl]-1H-imidazol-5-yl]-3,4-dideuteriothiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]-4,4-dideuteriopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-benzofuran-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluoro-1-benzofuran-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 158177488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).