N-[5-[3-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methylphenoxy]propoxy]-2-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]-methylboronamidic acid;N-[5-[3-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-[[(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propoxy]carbonylamino]phenoxy]propoxy]-2-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]-methylboronamidic acid;N-[2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[3-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-[[(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propoxy]carbonylamino]phenoxy]propoxy]-4-methoxyphenyl]-methylboronamidic acid;methane;(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propan-1-ol;[(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propyl] N,N-dimethylcarbamate;triiodide

C148H206B3I3N21O37S8Si2- — CID 158691232

IUPACN-[5-[3-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methylphenoxy]propoxy]-2-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]-methylboronamidic acid;N-[5-[3-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-[[(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propoxy]carbonylamino]phenoxy]propoxy]-2-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]-methylboronamidic acid;N-[2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[3-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-[[(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propoxy]carbonylamino]phenoxy]propoxy]-4-methoxyphenyl]-methylboronamidic acid;methane;(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propan-1-ol;[(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propyl] N,N-dimethylcarbamate;triiodide
SMILESC.C=C1C[C@@H](CC)N(C(=O)c2cc(OC)c(OCCCOc3cc(NC(=O)OC[C@@H](C)SSc4ncccc4[N+](=O)[O-])c(C(=O)N4CC(=C)C[C@H]4CO[Si](C)(C)C(C)(C)C)cc3C)cc2NB(C)O)C1.C=C1C[C@@H](CO)N(C(=O)c2cc(OC)c(OCCCOc3cc(NC(=O)OC[C@@H](C)SSc4ncccc4[N+](=O)[O-])c(C(=O)N4CC(=C)C[C@H]4CO)cc3C)cc2NB(C)O)C1.C=C1C[C@@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)c2cc(C)c(OCCCOc3cc(NB(C)O)c(C(=O)N4CC(=C)C[C@H]4CC)cc3OC)cc2N)C1.C[C@H](CO)SSc1ncccc1[N+](=O)[O-].C[C@H](COC(=O)N(C)C)SSc1ncccc1[N+](=O)[O-].I[I-]I
InChIInChI=1S/C48H67BN6O11S2Si.C41H51BN6O12S2.C39H59BN4O7Si.C11H15N3O4S2.C8H10N2O3S2.CH4.I3/c1-13-34-20-30(2)26-53(34)46(57)37-23-42(62-10)43(25-39(37)52-49(9)59)64-19-15-18-63-41-24-38(51-47(58)65-28-33(5)67-68-44-40(55(60)61)16-14-17-50-44)36(22-32(41)4)45(56)54-27-31(3)21-35(54)29-66-69(11,12)48(6,7)8;1-24-13-28(21-49)46(19-24)39(51)30-15-26(3)35(17-32(30)44-41(53)60-23-27(4)61-62-38-34(48(55)56)9-7-10-43-38)58-11-8-12-59-37-18-33(45-42(5)54)31(16-36(37)57-6)40(52)47-20-25(2)14-29(47)22-50;1-12-28-16-25(2)22-43(28)38(46)31-19-35(48-9)36(21-33(31)42-40(8)47)50-15-13-14-49-34-20-32(41)30(18-27(34)4)37(45)44-23-26(3)17-29(44)24-51-52(10,11)39(5,6)7;1-8(7-18-11(15)13(2)3)19-20-10-9(14(16)17)5-4-6-12-10;1-6(5-11)14-15-8-7(10(12)13)3-2-4-9-8;;1-3-2/h14,16-17,22-25,33-35,52,59H,2-3,13,15,18-21,26-29H2,1,4-12H3,(H,51,58);7,9-10,15-18,27-29,45,49-50,54H,1-2,8,11-14,19-23H2,3-6H3,(H,44,53);18-21,28-29,42,47H,2-3,12-17,22-24,41H2,1,4-11H3;4-6,8H,7H2,1-3H3;2-4,6,11H,5H2,1H3;1H4;/q;;;;;;-1/t33-,34-,35+;27-,28+,29+;28-,29+;8-;6-;;/m11111../s1
InChIKeyQBFKSAPYMMARSF-HHMIZNJVSA-N
MW3597.24 g/mol
LogP26.88
Rot. Bonds68

About N-[5-[3-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methylphenoxy]propoxy]-2-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]-methylboronamidic acid;N-[5-[3-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-[[(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propoxy]carbonylamino]phenoxy]propoxy]-2-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]-methylboronamidic acid;N-[2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[3-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-[[(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propoxy]carbonylamino]phenoxy]propoxy]-4-methoxyphenyl]-methylboronamidic acid;methane;(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propan-1-ol;[(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propyl] N,N-dimethylcarbamate;triiodide

N-[5-[3-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methylphenoxy]propoxy]-2-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]-methylboronamidic acid;N-[5-[3-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-[[(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propoxy]carbonylamino]phenoxy]propoxy]-2-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]-methylboronamidic acid;N-[2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[3-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-[[(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propoxy]carbonylamino]phenoxy]propoxy]-4-methoxyphenyl]-methylboronamidic acid;methane;(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propan-1-ol;[(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propyl] N,N-dimethylcarbamate;triiodide (PubChem CID 158691232) has the molecular formula C148H206B3I3N21O37S8Si2- and a molecular weight of 3597.24 g/mol. Its IUPAC name is N-[5-[3-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methylphenoxy]propoxy]-2-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]-methylboronamidic acid;N-[5-[3-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-[[(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propoxy]carbonylamino]phenoxy]propoxy]-2-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]-methylboronamidic acid;N-[2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[3-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-[[(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propoxy]carbonylamino]phenoxy]propoxy]-4-methoxyphenyl]-methylboronamidic acid;methane;(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propan-1-ol;[(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propyl] N,N-dimethylcarbamate;triiodide.

Molecular Properties

Compound NameN-[5-[3-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methylphenoxy]propoxy]-2-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]-methylboronamidic acid;N-[5-[3-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-[[(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propoxy]carbonylamino]phenoxy]propoxy]-2-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]-methylboronamidic acid;N-[2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[3-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-[[(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propoxy]carbonylamino]phenoxy]propoxy]-4-methoxyphenyl]-methylboronamidic acid;methane;(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propan-1-ol;[(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propyl] N,N-dimethylcarbamate;triiodide
PubChem CID158691232
Molecular FormulaC148H206B3I3N21O37S8Si2-
Molecular Weight3597.24 g/mol
Exact Mass3594.96
IUPAC NameN-[5-[3-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methylphenoxy]propoxy]-2-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]-methylboronamidic acid;N-[5-[3-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-[[(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propoxy]carbonylamino]phenoxy]propoxy]-2-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]-methylboronamidic acid;N-[2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[3-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-[[(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propoxy]carbonylamino]phenoxy]propoxy]-4-methoxyphenyl]-methylboronamidic acid;methane;(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propan-1-ol;[(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propyl] N,N-dimethylcarbamate;triiodide
SMILESC.C=C1C[C@@H](CC)N(C(=O)c2cc(OC)c(OCCCOc3cc(NC(=O)OC[C@@H](C)SSc4ncccc4[N+](=O)[O-])c(C(=O)N4CC(=C)C[C@H]4CO[Si](C)(C)C(C)(C)C)cc3C)cc2NB(C)O)C1.C=C1C[C@@H](CO)N(C(=O)c2cc(OC)c(OCCCOc3cc(NC(=O)OC[C@@H](C)SSc4ncccc4[N+](=O)[O-])c(C(=O)N4CC(=C)C[C@H]4CO)cc3C)cc2NB(C)O)C1.C=C1C[C@@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)c2cc(C)c(OCCCOc3cc(NB(C)O)c(C(=O)N4CC(=C)C[C@H]4CC)cc3OC)cc2N)C1.C[C@H](CO)SSc1ncccc1[N+](=O)[O-].C[C@H](COC(=O)N(C)C)SSc1ncccc1[N+](=O)[O-].I[I-]I
InChIInChI=1S/C48H67BN6O11S2Si.C41H51BN6O12S2.C39H59BN4O7Si.C11H15N3O4S2.C8H10N2O3S2.CH4.I3/c1-13-34-20-30(2)26-53(34)46(57)37-23-42(62-10)43(25-39(37)52-49(9)59)64-19-15-18-63-41-24-38(51-47(58)65-28-33(5)67-68-44-40(55(60)61)16-14-17-50-44)36(22-32(41)4)45(56)54-27-31(3)21-35(54)29-66-69(11,12)48(6,7)8;1-24-13-28(21-49)46(19-24)39(51)30-15-26(3)35(17-32(30)44-41(53)60-23-27(4)61-62-38-34(48(55)56)9-7-10-43-38)58-11-8-12-59-37-18-33(45-42(5)54)31(16-36(37)57-6)40(52)47-20-25(2)14-29(47)22-50;1-12-28-16-25(2)22-43(28)38(46)31-19-35(48-9)36(21-33(31)42-40(8)47)50-15-13-14-49-34-20-32(41)30(18-27(34)4)37(45)44-23-26(3)17-29(44)24-51-52(10,11)39(5,6)7;1-8(7-18-11(15)13(2)3)19-20-10-9(14(16)17)5-4-6-12-10;1-6(5-11)14-15-8-7(10(12)13)3-2-4-9-8;;1-3-2/h14,16-17,22-25,33-35,52,59H,2-3,13,15,18-21,26-29H2,1,4-12H3,(H,51,58);7,9-10,15-18,27-29,45,49-50,54H,1-2,8,11-14,19-23H2,3-6H3,(H,44,53);18-21,28-29,42,47H,2-3,12-17,22-24,41H2,1,4-11H3;4-6,8H,7H2,1-3H3;2-4,6,11H,5H2,1H3;1H4;/q;;;;;;-1/t33-,34-,35+;27-,28+,29+;28-,29+;8-;6-;;/m11111../s1
InChIKeyQBFKSAPYMMARSF-HHMIZNJVSA-N
XLogP26.88
TPSA737.20 Ų
H-Bond Donors12
H-Bond Acceptors53
Rotatable Bonds68
Heavy Atoms222
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003597.24
LogP ≤ 526.88
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1053

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N-[5-[3-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methylphenoxy]propoxy]-2-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]-methylboronamidic acid;N-[5-[3-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-[[(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propoxy]carbonylamino]phenoxy]propoxy]-2-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]-methylboronamidic acid;N-[2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[3-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-[[(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propoxy]carbonylamino]phenoxy]propoxy]-4-methoxyphenyl]-methylboronamidic acid;methane;(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propan-1-ol;[(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propyl] N,N-dimethylcarbamate;triiodide with MolForge

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Related Compounds

prop-2-enyl N-[5-[5-[5-amino-4-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
CID 174088707
tert-butyl N-[5-[5-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
CID 157411418
N-[5-[5-[5-amino-4-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenecyclopentanecarbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2R)-2-ethyl-4-methylidenecyclopentanecarbonyl]-4-methoxyphenyl]-methylboronamidic acid;N-[5-[5-[4-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenecyclopentanecarbonyl]-2-methoxy-5-[[(2S)-2-[(5-nitro-2-pyridinyl)disulfanyl]propoxy]carbonylamino]phenoxy]pentoxy]-2-[(2R)-2-ethyl-4-methylidenecyclopentanecarbonyl]-4-methoxyphenyl]-methylboronamidic acid;N-[2-[(2R)-2-(hydroxymethyl)-4-methylidenecyclopentanecarbonyl]-5-[5-[4-[(2R)-2-(hydroxymethyl)-4-methylidenecyclopentanecarbonyl]-2-methoxy-5-[[(2S)-2-[(5-nitro-2-pyridinyl)disulfanyl]propoxy]carbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]-methylboronamidic acid;(2S)-2-[(5-nitro-2-pyridinyl)disulfanyl]propan-1-ol;[(2S)-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] carbonochloridate
CID 159323686
[(2S)-1-[2-amino-4-[3-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[(2S)-1-[2-amino-4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;tert-butyl N-[5-[3-[5-[[4-[(3S)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methylphenoxy]propoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate;[(2S)-1-[2-[[4-[(3S)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonylamino]-4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[(2S)-1-[4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-5-methyl-2-nitrobenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[4-[3-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-nitrophenoxy]propoxy]-5-methoxy-2-nitrophenyl]-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidin-1-yl]methanone
CID 159526892
[4-[5-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrophenyl]-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidin-1-yl]methanone;[4-[5-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrophenyl]-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidin-1-yl]methanone
CID 158105534
methyl 2-[3-[[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-[[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]methyl]phenoxy]acetate
CID 165028166
tert-butyl N-[2-[(2S)-2-(hydroxymethyl)-4,4-dimethylpyrrolidine-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[[(2R)-2-[(5-nitro-2-pyridinyl)disulfanyl]propoxy]carbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]carbamate
CID 126757664
N-[2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclobutyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]-methylboronamidic acid
CID 154612651
dimethyl 3-[[2-[2-[2-[2-[3-[[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-[[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]methyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]pentanedioate
CID 165077502
[5-[3-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl] carbamate
CID 175161312
[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidin-1-yl]-[5-methoxy-2-nitro-4-tri(propan-2-yl)silyloxyphenyl]methanone
CID 151443096
prop-2-enyl N-[5-[5-[[(6aR)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamate
CID 165099076

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methylphenoxy]propoxy]-2-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]-methylboronamidic acid;N-[5-[3-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-[[(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propoxy]carbonylamino]phenoxy]propoxy]-2-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]-methylboronamidic acid;N-[2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[3-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-[[(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propoxy]carbonylamino]phenoxy]propoxy]-4-methoxyphenyl]-methylboronamidic acid;methane;(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propan-1-ol;[(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propyl] N,N-dimethylcarbamate;triiodide?
The IUPAC name of N-[5-[3-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methylphenoxy]propoxy]-2-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]-methylboronamidic acid;N-[5-[3-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-[[(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propoxy]carbonylamino]phenoxy]propoxy]-2-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]-methylboronamidic acid;N-[2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[3-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-[[(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propoxy]carbonylamino]phenoxy]propoxy]-4-methoxyphenyl]-methylboronamidic acid;methane;(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propan-1-ol;[(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propyl] N,N-dimethylcarbamate;triiodide (CID 158691232) is N-[5-[3-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methylphenoxy]propoxy]-2-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]-methylboronamidic acid;N-[5-[3-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-[[(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propoxy]carbonylamino]phenoxy]propoxy]-2-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]-methylboronamidic acid;N-[2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[3-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-[[(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propoxy]carbonylamino]phenoxy]propoxy]-4-methoxyphenyl]-methylboronamidic acid;methane;(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propan-1-ol;[(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propyl] N,N-dimethylcarbamate;triiodide.
What is the SMILES notation for N-[5-[3-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methylphenoxy]propoxy]-2-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]-methylboronamidic acid;N-[5-[3-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-[[(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propoxy]carbonylamino]phenoxy]propoxy]-2-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]-methylboronamidic acid;N-[2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[3-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-[[(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propoxy]carbonylamino]phenoxy]propoxy]-4-methoxyphenyl]-methylboronamidic acid;methane;(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propan-1-ol;[(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propyl] N,N-dimethylcarbamate;triiodide?
The canonical SMILES for N-[5-[3-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methylphenoxy]propoxy]-2-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]-methylboronamidic acid;N-[5-[3-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-[[(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propoxy]carbonylamino]phenoxy]propoxy]-2-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]-methylboronamidic acid;N-[2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[3-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-[[(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propoxy]carbonylamino]phenoxy]propoxy]-4-methoxyphenyl]-methylboronamidic acid;methane;(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propan-1-ol;[(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propyl] N,N-dimethylcarbamate;triiodide is C.C=C1C[C@@H](CC)N(C(=O)c2cc(OC)c(OCCCOc3cc(NC(=O)OC[C@@H](C)SSc4ncccc4[N+](=O)[O-])c(C(=O)N4CC(=C)C[C@H]4CO[Si](C)(C)C(C)(C)C)cc3C)cc2NB(C)O)C1.C=C1C[C@@H](CO)N(C(=O)c2cc(OC)c(OCCCOc3cc(NC(=O)OC[C@@H](C)SSc4ncccc4[N+](=O)[O-])c(C(=O)N4CC(=C)C[C@H]4CO)cc3C)cc2NB(C)O)C1.C=C1C[C@@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)c2cc(C)c(OCCCOc3cc(NB(C)O)c(C(=O)N4CC(=C)C[C@H]4CC)cc3OC)cc2N)C1.C[C@H](CO)SSc1ncccc1[N+](=O)[O-].C[C@H](COC(=O)N(C)C)SSc1ncccc1[N+](=O)[O-].I[I-]I.
What is the InChIKey of N-[5-[3-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methylphenoxy]propoxy]-2-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]-methylboronamidic acid;N-[5-[3-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-[[(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propoxy]carbonylamino]phenoxy]propoxy]-2-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]-methylboronamidic acid;N-[2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[3-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-[[(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propoxy]carbonylamino]phenoxy]propoxy]-4-methoxyphenyl]-methylboronamidic acid;methane;(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propan-1-ol;[(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propyl] N,N-dimethylcarbamate;triiodide?
The InChIKey is QBFKSAPYMMARSF-HHMIZNJVSA-N. The full InChI is InChI=1S/C48H67BN6O11S2Si.C41H51BN6O12S2.C39H59BN4O7Si.C11H15N3O4S2.C8H10N2O3S2.CH4.I3/c1-13-34-20-30(2)26-53(34)46(57)37-23-42(62-10)43(25-39(37)52-49(9)59)64-19-15-18-63-41-24-38(51-47(58)65-28-33(5)67-68-44-40(55(60)61)16-14-17-50-44)36(22-32(41)4)45(56)54-27-31(3)21-35(54)29-66-69(11,12)48(6,7)8;1-24-13-28(21-49)46(19-24)39(51)30-15-26(3)35(17-32(30)44-41(53)60-23-27(4)61-62-38-34(48(55)56)9-7-10-43-38)58-11-8-12-59-37-18-33(45-42(5)54)31(16-36(37)57-6)40(52)47-20-25(2)14-29(47)22-50;1-12-28-16-25(2)22-43(28)38(46)31-19-35(48-9)36(21-33(31)42-40(8)47)50-15-13-14-49-34-20-32(41)30(18-27(34)4)37(45)44-23-26(3)17-29(44)24-51-52(10,11)39(5,6)7;1-8(7-18-11(15)13(2)3)19-20-10-9(14(16)17)5-4-6-12-10;1-6(5-11)14-15-8-7(10(12)13)3-2-4-9-8;;1-3-2/h14,16-17,22-25,33-35,52,59H,2-3,13,15,18-21,26-29H2,1,4-12H3,(H,51,58);7,9-10,15-18,27-29,45,49-50,54H,1-2,8,11-14,19-23H2,3-6H3,(H,44,53);18-21,28-29,42,47H,2-3,12-17,22-24,41H2,1,4-11H3;4-6,8H,7H2,1-3H3;2-4,6,11H,5H2,1H3;1H4;/q;;;;;;-1/t33-,34-,35+;27-,28+,29+;28-,29+;8-;6-;;/m11111../s1.
What are the key properties of N-[5-[3-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methylphenoxy]propoxy]-2-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]-methylboronamidic acid;N-[5-[3-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-[[(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propoxy]carbonylamino]phenoxy]propoxy]-2-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]-methylboronamidic acid;N-[2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[3-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-[[(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propoxy]carbonylamino]phenoxy]propoxy]-4-methoxyphenyl]-methylboronamidic acid;methane;(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propan-1-ol;[(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propyl] N,N-dimethylcarbamate;triiodide?
N-[5-[3-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methylphenoxy]propoxy]-2-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]-methylboronamidic acid;N-[5-[3-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-[[(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propoxy]carbonylamino]phenoxy]propoxy]-2-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]-methylboronamidic acid;N-[2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[3-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-[[(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propoxy]carbonylamino]phenoxy]propoxy]-4-methoxyphenyl]-methylboronamidic acid;methane;(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propan-1-ol;[(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propyl] N,N-dimethylcarbamate;triiodide has a molecular weight of 3597.24 g/mol, XLogP of 26.88, 68 rotatable bonds, 12 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methylphenoxy]propoxy]-2-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]-methylboronamidic acid;N-[5-[3-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-[[(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propoxy]carbonylamino]phenoxy]propoxy]-2-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]-methylboronamidic acid;N-[2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[3-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-[[(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propoxy]carbonylamino]phenoxy]propoxy]-4-methoxyphenyl]-methylboronamidic acid;methane;(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propan-1-ol;[(2R)-2-[(3-nitro-2-pyridinyl)disulfanyl]propyl] N,N-dimethylcarbamate;triiodide is sourced from PubChem (CID 158691232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).