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

C157H214B3ClN14O40S8Si2 — CID 159323686

IUPACN-[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
SMILESC=C1CC(C(=O)c2cc(OC)c(OCCCCCOc3cc(NB(C)O)c(C(=O)C4CC(=C)C[C@H]4CC)cc3OC)cc2N)[C@H](CO[Si](C)(C)C(C)(C)C)C1.C=C1CC(C(=O)c2cc(OC)c(OCCCCCOc3cc(NC(=O)OC[C@H](C)SSc4ccc([N+](=O)[O-])cn4)c(C(=O)C4CC(=C)C[C@H]4CO)cc3OC)cc2NB(C)O)[C@H](CO)C1.C=C1CC(C(=O)c2cc(OC)c(OCCCCCOc3cc(NC(=O)OC[C@H](C)SSc4ccc([N+](=O)[O-])cn4)c(C(=O)C4CC(=C)C[C@H]4CO[Si](C)(C)C(C)(C)C)cc3OC)cc2NB(C)O)[C@H](CC)C1.C[C@@H](CO)SSc1ccc([N+](=O)[O-])cn1.C[C@@H](COC(=O)Cl)SSc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C52H73BN4O12S2Si.C45H57BN4O13S2.C43H65BN2O8Si.C9H9ClN2O4S2.C8H10N2O3S2/c1-13-35-21-32(2)23-38(35)49(58)41-26-45(65-10)47(28-43(41)56-53(8)61)67-20-16-14-15-19-66-46-27-42(55-51(60)68-30-34(4)70-71-48-18-17-37(29-54-48)57(62)63)40(25-44(46)64-9)50(59)39-24-33(3)22-36(39)31-69-72(11,12)52(5,6)7;1-26-14-29(23-51)32(16-26)43(53)34-18-38(59-5)40(20-36(34)48-45(55)63-25-28(3)64-65-42-11-10-31(22-47-42)50(57)58)61-12-8-7-9-13-62-41-21-37(49-46(4)56)35(19-39(41)60-6)44(54)33-17-27(2)15-30(33)24-52;1-12-29-18-27(2)20-31(29)42(48)34-23-38(51-9)40(25-36(34)46-44(7)49)53-17-15-13-14-16-52-39-24-35(45)33(22-37(39)50-8)41(47)32-21-28(3)19-30(32)26-54-55(10,11)43(4,5)6;1-6(5-16-9(10)13)17-18-8-3-2-7(4-11-8)12(14)15;1-6(5-11)14-15-8-3-2-7(4-9-8)10(12)13/h17-18,25-29,34-36,38-39,56,61H,2-3,13-16,19-24,30-31H2,1,4-12H3,(H,55,60);10-11,18-22,28-30,32-33,49,51-52,56H,1-2,7-9,12-17,23-25H2,3-6H3,(H,48,55);22-25,29-32,46,49H,2-3,12-21,26,45H2,1,4-11H3;2-4,6H,5H2,1H3;2-4,6,11H,5H2,1H3/t34-,35+,36-,38?,39?;28-,29-,30-,32?,33?;29-,30+,31?,32?;2*6-/m00100/s1
InChIKeyLEBXIQUIYPEDML-VPVBWTGZSA-N
MW3318.09 g/mol
LogP35.55
Rot. Bonds83

About 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

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 (PubChem CID 159323686) has the molecular formula C157H214B3ClN14O40S8Si2 and a molecular weight of 3318.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID159323686
Molecular FormulaC157H214B3ClN14O40S8Si2
Molecular Weight3318.09 g/mol
Exact Mass3315.24
IUPAC NameN-[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
SMILESC=C1CC(C(=O)c2cc(OC)c(OCCCCCOc3cc(NB(C)O)c(C(=O)C4CC(=C)C[C@H]4CC)cc3OC)cc2N)[C@H](CO[Si](C)(C)C(C)(C)C)C1.C=C1CC(C(=O)c2cc(OC)c(OCCCCCOc3cc(NC(=O)OC[C@H](C)SSc4ccc([N+](=O)[O-])cn4)c(C(=O)C4CC(=C)C[C@H]4CO)cc3OC)cc2NB(C)O)[C@H](CO)C1.C=C1CC(C(=O)c2cc(OC)c(OCCCCCOc3cc(NC(=O)OC[C@H](C)SSc4ccc([N+](=O)[O-])cn4)c(C(=O)C4CC(=C)C[C@H]4CO[Si](C)(C)C(C)(C)C)cc3OC)cc2NB(C)O)[C@H](CC)C1.C[C@@H](CO)SSc1ccc([N+](=O)[O-])cn1.C[C@@H](COC(=O)Cl)SSc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C52H73BN4O12S2Si.C45H57BN4O13S2.C43H65BN2O8Si.C9H9ClN2O4S2.C8H10N2O3S2/c1-13-35-21-32(2)23-38(35)49(58)41-26-45(65-10)47(28-43(41)56-53(8)61)67-20-16-14-15-19-66-46-27-42(55-51(60)68-30-34(4)70-71-48-18-17-37(29-54-48)57(62)63)40(25-44(46)64-9)50(59)39-24-33(3)22-36(39)31-69-72(11,12)52(5,6)7;1-26-14-29(23-51)32(16-26)43(53)34-18-38(59-5)40(20-36(34)48-45(55)63-25-28(3)64-65-42-11-10-31(22-47-42)50(57)58)61-12-8-7-9-13-62-41-21-37(49-46(4)56)35(19-39(41)60-6)44(54)33-17-27(2)15-30(33)24-52;1-12-29-18-27(2)20-31(29)42(48)34-23-38(51-9)40(25-36(34)46-44(7)49)53-17-15-13-14-16-52-39-24-35(45)33(22-37(39)50-8)41(47)32-21-28(3)19-30(32)26-54-55(10,11)43(4,5)6;1-6(5-16-9(10)13)17-18-8-3-2-7(4-11-8)12(14)15;1-6(5-11)14-15-8-3-2-7(4-9-8)10(12)13/h17-18,25-29,34-36,38-39,56,61H,2-3,13-16,19-24,30-31H2,1,4-12H3,(H,55,60);10-11,18-22,28-30,32-33,49,51-52,56H,1-2,7-9,12-17,23-25H2,3-6H3,(H,48,55);22-25,29-32,46,49H,2-3,12-21,26,45H2,1,4-11H3;2-4,6H,5H2,1H3;2-4,6,11H,5H2,1H3/t34-,35+,36-,38?,39?;28-,29-,30-,32?,33?;29-,30+,31?,32?;2*6-/m00100/s1
InChIKeyLEBXIQUIYPEDML-VPVBWTGZSA-N
XLogP35.55
TPSA742.21 Ų
H-Bond Donors12
H-Bond Acceptors56
Rotatable Bonds83
Heavy Atoms225
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003318.09
LogP ≤ 535.55
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1056

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
(2S)-1-[4-[5-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrobenzoyl]-4-methylidenepyrrolidine-2-carboxylic acid;[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;deuterio(fluoro)methane;[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;methyl (2S)-1-[4-[5-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrobenzoyl]-4-methylidenepyrrolidine-2-carboxylate;5-nitro-2-[(5-nitro-2-pyridinyl)disulfanyl]pyridine;2-[(5-nitro-2-pyridinyl)disulfanyl]ethanol;2-[(5-nitro-2-pyridinyl)disulfanyl]ethyl carbonochloridate;2-sulfanylethanol
CID 159640334
[(3R)-3-[(5-nitro-2-pyridinyl)disulfanyl]butyl] (6S,6aS)-3-[5-[[(6R,6aS)-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[(3R)-3-[(5-nitro-2-pyridinyl)disulfanyl]butyl] N-[2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]carbamate
CID 159511528
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
2-[(5-nitro-2-pyridinyl)disulfanyl]ethyl (3aR,4S)-7-[5-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-4-hydroxy-8-methyl-2-methylidene-10-oxo-3,3a,4,10a-tetrahydro-1H-cyclopenta[c][1]benzazepine-5-carboxylate;2-[(5-nitro-2-pyridinyl)disulfanyl]ethyl N-[5-[5-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate;2-[(5-nitro-2-pyridinyl)disulfanyl]ethyl N-[5-[5-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
CID 158101963
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
2-(pyridin-2-yldisulfanyl)propyl N-[5-(6,6-dimethylheptoxy)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
CID 154621478
prop-2-enyl N-[5-[5-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-4-methoxyphenyl]carbamate
CID 140735973
[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclopropyl]methyl N-[5-[5-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
CID 126757681
tert-butyl N-[5-[5-[5-amino-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
CID 174990103

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1CC(C(=O)c2cc(OC)c(OCCCCCOc3cc(NB(C)O)c(C(=O)C4CC(=C)C[C@H]4CC)cc3OC)cc2N)[C@H](CO[Si](C)(C)C(C)(C)C)C1.C=C1CC(C(=O)c2cc(OC)c(OCCCCCOc3cc(NC(=O)OC[C@H](C)SSc4ccc([N+](=O)[O-])cn4)c(C(=O)C4CC(=C)C[C@H]4CO)cc3OC)cc2NB(C)O)[C@H](CO)C1.C=C1CC(C(=O)c2cc(OC)c(OCCCCCOc3cc(NC(=O)OC[C@H](C)SSc4ccc([N+](=O)[O-])cn4)c(C(=O)C4CC(=C)C[C@H]4CO[Si](C)(C)C(C)(C)C)cc3OC)cc2NB(C)O)[C@H](CC)C1.C[C@@H](CO)SSc1ccc([N+](=O)[O-])cn1.C[C@@H](COC(=O)Cl)SSc1ccc([N+](=O)[O-])cn1.
What is the InChIKey of 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?
The InChIKey is LEBXIQUIYPEDML-VPVBWTGZSA-N. The full InChI is InChI=1S/C52H73BN4O12S2Si.C45H57BN4O13S2.C43H65BN2O8Si.C9H9ClN2O4S2.C8H10N2O3S2/c1-13-35-21-32(2)23-38(35)49(58)41-26-45(65-10)47(28-43(41)56-53(8)61)67-20-16-14-15-19-66-46-27-42(55-51(60)68-30-34(4)70-71-48-18-17-37(29-54-48)57(62)63)40(25-44(46)64-9)50(59)39-24-33(3)22-36(39)31-69-72(11,12)52(5,6)7;1-26-14-29(23-51)32(16-26)43(53)34-18-38(59-5)40(20-36(34)48-45(55)63-25-28(3)64-65-42-11-10-31(22-47-42)50(57)58)61-12-8-7-9-13-62-41-21-37(49-46(4)56)35(19-39(41)60-6)44(54)33-17-27(2)15-30(33)24-52;1-12-29-18-27(2)20-31(29)42(48)34-23-38(51-9)40(25-36(34)46-44(7)49)53-17-15-13-14-16-52-39-24-35(45)33(22-37(39)50-8)41(47)32-21-28(3)19-30(32)26-54-55(10,11)43(4,5)6;1-6(5-16-9(10)13)17-18-8-3-2-7(4-11-8)12(14)15;1-6(5-11)14-15-8-3-2-7(4-9-8)10(12)13/h17-18,25-29,34-36,38-39,56,61H,2-3,13-16,19-24,30-31H2,1,4-12H3,(H,55,60);10-11,18-22,28-30,32-33,49,51-52,56H,1-2,7-9,12-17,23-25H2,3-6H3,(H,48,55);22-25,29-32,46,49H,2-3,12-21,26,45H2,1,4-11H3;2-4,6H,5H2,1H3;2-4,6,11H,5H2,1H3/t34-,35+,36-,38?,39?;28-,29-,30-,32?,33?;29-,30+,31?,32?;2*6-/m00100/s1.
What are the key properties of 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?
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 has a molecular weight of 3318.09 g/mol, XLogP of 35.55, 83 rotatable bonds, 12 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159323686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).