(2S)-2-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;tert-butyl (2S)-2-[7-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 4-[(1S)-2-[(2S)-2-[7-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-1-(methoxycarbonylamino)-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[(1S)-1-(methoxycarbonylamino)-2-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate;bis((2S)-2-(methoxycarbonylamino)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid);(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl carbonochloridate

C196H246ClN25O37 — CID 159890197

IUPAC(2S)-2-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;tert-butyl (2S)-2-[7-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 4-[(1S)-2-[(2S)-2-[7-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-1-(methoxycarbonylamino)-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[(1S)-1-(methoxycarbonylamino)-2-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate;bis((2S)-2-(methoxycarbonylamino)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid);(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl carbonochloridate
SMILESCC(C)(C)OC(=O)N1CCC([C@H](N)C(=O)O)CC1.CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC2=C(C1)c1ccc(-c3ccc4cc(-c5cnc(C6CCCC6)[nH]5)ccc4c3)cc1CC2.COC(=O)Cl.COC(=O)N[C@@H](C(=O)O)c1ccccc1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC2=C(C1)c1ccc(-c3ccc4cc(-c5cnc(C6CCCC6)[nH]5)ccc4c3)cc1CC2)C1CCN(C(=O)OC(C)(C)C)CC1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC2=C(C1)c1ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)ccc4c3)cc1CC2)C1CCN(C(=O)OC(C)(C)C)CC1.COC(=O)N[C@H](C(=O)O)C1CCN(C(=O)OC(C)(C)C)CC1.COC(=O)N[C@H](C(=O)O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C57H64N8O8.C48H56N6O5.C39H42N4O2.2C14H24N2O6.C12H22N2O4.C10H11NO4.C2H3ClO2/c1-57(2,3)73-56(70)63-27-23-35(24-28-63)50(62-55(69)72-5)52(66)64-25-9-13-47(64)45-32-43-42-21-19-39(30-40(42)20-22-44(43)59-45)36-15-16-38-31-41(18-17-37(38)29-36)46-33-58-51(60-46)48-14-10-26-65(48)53(67)49(61-54(68)71-4)34-11-7-6-8-12-34;1-48(2,3)59-47(57)53-22-19-29(20-23-53)43(52-46(56)58-4)45(55)54-21-7-10-42(54)40-27-38-37-17-15-34(25-35(37)16-18-39(38)50-40)31-11-12-33-26-36(14-13-32(33)24-31)41-28-49-44(51-41)30-8-5-6-9-30;1-39(2,3)45-38(44)43-18-6-9-36(43)34-22-32-31-16-14-28(20-29(31)15-17-33(32)41-34)25-10-11-27-21-30(13-12-26(27)19-25)35-23-40-37(42-35)24-7-4-5-8-24;2*1-14(2,3)22-13(20)16-7-5-9(6-8-16)10(11(17)18)15-12(19)21-4;1-12(2,3)18-11(17)14-6-4-8(5-7-14)9(13)10(15)16;1-15-10(14)11-8(9(12)13)7-5-3-2-4-6-7;1-5-2(3)4/h6-8,11-12,15-19,21,29-31,33,35,47-50H,9-10,13-14,20,22-28,32H2,1-5H3,(H,58,60)(H,61,68)(H,62,69);11-15,17,24-26,28-30,42-43H,5-10,16,18-23,27H2,1-4H3,(H,49,51)(H,52,56);10-14,16,19-21,23-24,36H,4-9,15,17-18,22H2,1-3H3,(H,40,42);2*9-10H,5-8H2,1-4H3,(H,15,19)(H,17,18);8-9H,4-7,13H2,1-3H3,(H,15,16);2-6,8H,1H3,(H,11,14)(H,12,13);1H3/t47-,48-,49+,50-;42-,43-;36-;2*10-;9-;8-;/m0000001./s1
InChIKeyNUQQZSGUAYHJBZ-PYCZJGQVSA-N
MW3579.71 g/mol
LogP34.49
Rot. Bonds32

About (2S)-2-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;tert-butyl (2S)-2-[7-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 4-[(1S)-2-[(2S)-2-[7-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-1-(methoxycarbonylamino)-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[(1S)-1-(methoxycarbonylamino)-2-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate;bis((2S)-2-(methoxycarbonylamino)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid);(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl carbonochloridate

(2S)-2-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;tert-butyl (2S)-2-[7-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 4-[(1S)-2-[(2S)-2-[7-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-1-(methoxycarbonylamino)-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[(1S)-1-(methoxycarbonylamino)-2-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate;bis((2S)-2-(methoxycarbonylamino)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid);(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl carbonochloridate (PubChem CID 159890197) has the molecular formula C196H246ClN25O37 and a molecular weight of 3579.71 g/mol. Its IUPAC name is (2S)-2-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;tert-butyl (2S)-2-[7-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 4-[(1S)-2-[(2S)-2-[7-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-1-(methoxycarbonylamino)-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[(1S)-1-(methoxycarbonylamino)-2-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate;bis((2S)-2-(methoxycarbonylamino)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid);(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl carbonochloridate.

Molecular Properties

Compound Name(2S)-2-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;tert-butyl (2S)-2-[7-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 4-[(1S)-2-[(2S)-2-[7-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-1-(methoxycarbonylamino)-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[(1S)-1-(methoxycarbonylamino)-2-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate;bis((2S)-2-(methoxycarbonylamino)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid);(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl carbonochloridate
PubChem CID159890197
Molecular FormulaC196H246ClN25O37
Molecular Weight3579.71 g/mol
Exact Mass3576.78
IUPAC Name(2S)-2-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;tert-butyl (2S)-2-[7-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 4-[(1S)-2-[(2S)-2-[7-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-1-(methoxycarbonylamino)-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[(1S)-1-(methoxycarbonylamino)-2-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate;bis((2S)-2-(methoxycarbonylamino)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid);(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl carbonochloridate
SMILESCC(C)(C)OC(=O)N1CCC([C@H](N)C(=O)O)CC1.CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC2=C(C1)c1ccc(-c3ccc4cc(-c5cnc(C6CCCC6)[nH]5)ccc4c3)cc1CC2.COC(=O)Cl.COC(=O)N[C@@H](C(=O)O)c1ccccc1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC2=C(C1)c1ccc(-c3ccc4cc(-c5cnc(C6CCCC6)[nH]5)ccc4c3)cc1CC2)C1CCN(C(=O)OC(C)(C)C)CC1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC2=C(C1)c1ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)ccc4c3)cc1CC2)C1CCN(C(=O)OC(C)(C)C)CC1.COC(=O)N[C@H](C(=O)O)C1CCN(C(=O)OC(C)(C)C)CC1.COC(=O)N[C@H](C(=O)O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C57H64N8O8.C48H56N6O5.C39H42N4O2.2C14H24N2O6.C12H22N2O4.C10H11NO4.C2H3ClO2/c1-57(2,3)73-56(70)63-27-23-35(24-28-63)50(62-55(69)72-5)52(66)64-25-9-13-47(64)45-32-43-42-21-19-39(30-40(42)20-22-44(43)59-45)36-15-16-38-31-41(18-17-37(38)29-36)46-33-58-51(60-46)48-14-10-26-65(48)53(67)49(61-54(68)71-4)34-11-7-6-8-12-34;1-48(2,3)59-47(57)53-22-19-29(20-23-53)43(52-46(56)58-4)45(55)54-21-7-10-42(54)40-27-38-37-17-15-34(25-35(37)16-18-39(38)50-40)31-11-12-33-26-36(14-13-32(33)24-31)41-28-49-44(51-41)30-8-5-6-9-30;1-39(2,3)45-38(44)43-18-6-9-36(43)34-22-32-31-16-14-28(20-29(31)15-17-33(32)41-34)25-10-11-27-21-30(13-12-26(27)19-25)35-23-40-37(42-35)24-7-4-5-8-24;2*1-14(2,3)22-13(20)16-7-5-9(6-8-16)10(11(17)18)15-12(19)21-4;1-12(2,3)18-11(17)14-6-4-8(5-7-14)9(13)10(15)16;1-15-10(14)11-8(9(12)13)7-5-3-2-4-6-7;1-5-2(3)4/h6-8,11-12,15-19,21,29-31,33,35,47-50H,9-10,13-14,20,22-28,32H2,1-5H3,(H,58,60)(H,61,68)(H,62,69);11-15,17,24-26,28-30,42-43H,5-10,16,18-23,27H2,1-4H3,(H,49,51)(H,52,56);10-14,16,19-21,23-24,36H,4-9,15,17-18,22H2,1-3H3,(H,40,42);2*9-10H,5-8H2,1-4H3,(H,15,19)(H,17,18);8-9H,4-7,13H2,1-3H3,(H,15,16);2-6,8H,1H3,(H,11,14)(H,12,13);1H3/t47-,48-,49+,50-;42-,43-;36-;2*10-;9-;8-;/m0000001./s1
InChIKeyNUQQZSGUAYHJBZ-PYCZJGQVSA-N
XLogP34.49
TPSA792.79 Ų
H-Bond Donors14
H-Bond Acceptors40
Rotatable Bonds32
Heavy Atoms259
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003579.71
LogP ≤ 534.49
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1040

Analyze (2S)-2-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;tert-butyl (2S)-2-[7-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 4-[(1S)-2-[(2S)-2-[7-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-1-(methoxycarbonylamino)-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[(1S)-1-(methoxycarbonylamino)-2-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate;bis((2S)-2-(methoxycarbonylamino)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid);(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl carbonochloridate with MolForge

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Related Compounds

tert-butyl N-[(1S)-2-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;cyclopropanecarbonyl chloride;methyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-4,5-dihydro-1H-benzo[e]indol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 162253215
methyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(1-methylsulfonylpiperidin-4-yl)acetyl]pyrrolidin-2-yl]-4,5-dihydro-1H-benzo[e]indol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 158872874
tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 160851829
methyl N-[(1R)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 158722029
methyl N-[(1R)-2-[(1R,3S,4S)-3-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate
CID 153192687
methyl N-[(1R)-2-[(2S)-2-[7-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 86708734
methyl N-[(1S)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 58316190
methyl N-[(1S)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 58498685
oxan-4-yl N-[2-[2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 123542066
methyl N-[(1R)-2-[(2S)-2-[5-[7-[2-[(2R)-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-xanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 46932135
methyl N-[2-[2-[5-[2-fluoro-4-[7-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]isoquinolin-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 77384181
methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 67477045

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;tert-butyl (2S)-2-[7-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 4-[(1S)-2-[(2S)-2-[7-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-1-(methoxycarbonylamino)-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[(1S)-1-(methoxycarbonylamino)-2-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate;bis((2S)-2-(methoxycarbonylamino)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid);(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl carbonochloridate?
The IUPAC name of (2S)-2-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;tert-butyl (2S)-2-[7-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 4-[(1S)-2-[(2S)-2-[7-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-1-(methoxycarbonylamino)-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[(1S)-1-(methoxycarbonylamino)-2-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate;bis((2S)-2-(methoxycarbonylamino)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid);(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl carbonochloridate (CID 159890197) is (2S)-2-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;tert-butyl (2S)-2-[7-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 4-[(1S)-2-[(2S)-2-[7-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-1-(methoxycarbonylamino)-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[(1S)-1-(methoxycarbonylamino)-2-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate;bis((2S)-2-(methoxycarbonylamino)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid);(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl carbonochloridate.
What is the SMILES notation for (2S)-2-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;tert-butyl (2S)-2-[7-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 4-[(1S)-2-[(2S)-2-[7-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-1-(methoxycarbonylamino)-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[(1S)-1-(methoxycarbonylamino)-2-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate;bis((2S)-2-(methoxycarbonylamino)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid);(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl carbonochloridate?
The canonical SMILES for (2S)-2-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;tert-butyl (2S)-2-[7-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 4-[(1S)-2-[(2S)-2-[7-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-1-(methoxycarbonylamino)-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[(1S)-1-(methoxycarbonylamino)-2-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate;bis((2S)-2-(methoxycarbonylamino)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid);(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl carbonochloridate is CC(C)(C)OC(=O)N1CCC([C@H](N)C(=O)O)CC1.CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC2=C(C1)c1ccc(-c3ccc4cc(-c5cnc(C6CCCC6)[nH]5)ccc4c3)cc1CC2.COC(=O)Cl.COC(=O)N[C@@H](C(=O)O)c1ccccc1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC2=C(C1)c1ccc(-c3ccc4cc(-c5cnc(C6CCCC6)[nH]5)ccc4c3)cc1CC2)C1CCN(C(=O)OC(C)(C)C)CC1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC2=C(C1)c1ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)ccc4c3)cc1CC2)C1CCN(C(=O)OC(C)(C)C)CC1.COC(=O)N[C@H](C(=O)O)C1CCN(C(=O)OC(C)(C)C)CC1.COC(=O)N[C@H](C(=O)O)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of (2S)-2-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;tert-butyl (2S)-2-[7-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 4-[(1S)-2-[(2S)-2-[7-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-1-(methoxycarbonylamino)-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[(1S)-1-(methoxycarbonylamino)-2-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate;bis((2S)-2-(methoxycarbonylamino)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid);(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl carbonochloridate?
The InChIKey is NUQQZSGUAYHJBZ-PYCZJGQVSA-N. The full InChI is InChI=1S/C57H64N8O8.C48H56N6O5.C39H42N4O2.2C14H24N2O6.C12H22N2O4.C10H11NO4.C2H3ClO2/c1-57(2,3)73-56(70)63-27-23-35(24-28-63)50(62-55(69)72-5)52(66)64-25-9-13-47(64)45-32-43-42-21-19-39(30-40(42)20-22-44(43)59-45)36-15-16-38-31-41(18-17-37(38)29-36)46-33-58-51(60-46)48-14-10-26-65(48)53(67)49(61-54(68)71-4)34-11-7-6-8-12-34;1-48(2,3)59-47(57)53-22-19-29(20-23-53)43(52-46(56)58-4)45(55)54-21-7-10-42(54)40-27-38-37-17-15-34(25-35(37)16-18-39(38)50-40)31-11-12-33-26-36(14-13-32(33)24-31)41-28-49-44(51-41)30-8-5-6-9-30;1-39(2,3)45-38(44)43-18-6-9-36(43)34-22-32-31-16-14-28(20-29(31)15-17-33(32)41-34)25-10-11-27-21-30(13-12-26(27)19-25)35-23-40-37(42-35)24-7-4-5-8-24;2*1-14(2,3)22-13(20)16-7-5-9(6-8-16)10(11(17)18)15-12(19)21-4;1-12(2,3)18-11(17)14-6-4-8(5-7-14)9(13)10(15)16;1-15-10(14)11-8(9(12)13)7-5-3-2-4-6-7;1-5-2(3)4/h6-8,11-12,15-19,21,29-31,33,35,47-50H,9-10,13-14,20,22-28,32H2,1-5H3,(H,58,60)(H,61,68)(H,62,69);11-15,17,24-26,28-30,42-43H,5-10,16,18-23,27H2,1-4H3,(H,49,51)(H,52,56);10-14,16,19-21,23-24,36H,4-9,15,17-18,22H2,1-3H3,(H,40,42);2*9-10H,5-8H2,1-4H3,(H,15,19)(H,17,18);8-9H,4-7,13H2,1-3H3,(H,15,16);2-6,8H,1H3,(H,11,14)(H,12,13);1H3/t47-,48-,49+,50-;42-,43-;36-;2*10-;9-;8-;/m0000001./s1.
What are the key properties of (2S)-2-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;tert-butyl (2S)-2-[7-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 4-[(1S)-2-[(2S)-2-[7-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-1-(methoxycarbonylamino)-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[(1S)-1-(methoxycarbonylamino)-2-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate;bis((2S)-2-(methoxycarbonylamino)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid);(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl carbonochloridate?
(2S)-2-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;tert-butyl (2S)-2-[7-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 4-[(1S)-2-[(2S)-2-[7-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-1-(methoxycarbonylamino)-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[(1S)-1-(methoxycarbonylamino)-2-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate;bis((2S)-2-(methoxycarbonylamino)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid);(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl carbonochloridate has a molecular weight of 3579.71 g/mol, XLogP of 34.49, 32 rotatable bonds, 14 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;tert-butyl (2S)-2-[7-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 4-[(1S)-2-[(2S)-2-[7-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-1-(methoxycarbonylamino)-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[(1S)-1-(methoxycarbonylamino)-2-[(2S)-2-[7-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate;bis((2S)-2-(methoxycarbonylamino)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid);(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl carbonochloridate is sourced from PubChem (CID 159890197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).