N-[(1S)-1-(2-amino-1,3-thiazol-4-yl)-2-(5-hydroxy-1H-indol-3-yl)ethyl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;[3-[(2S)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-methylindol-5-yl] tert-butyl carbonate;[3-[(2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1-methylindol-5-yl] tert-butyl carbonate;tert-butyl [1-methyl-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-5-yl] carbonate;methyl (2S)-3-[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-3-[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1H-indol-3-yl]propanoic acid

C166H215BrN20O40S2 — CID 157431795

IUPACN-[(1S)-1-(2-amino-1,3-thiazol-4-yl)-2-(5-hydroxy-1H-indol-3-yl)ethyl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;[3-[(2S)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-methylindol-5-yl] tert-butyl carbonate;[3-[(2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1-methylindol-5-yl] tert-butyl carbonate;tert-butyl [1-methyl-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-5-yl] carbonate;methyl (2S)-3-[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-3-[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1H-indol-3-yl]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccc(OC(=O)OC(C)(C)C)cc12)C(=O)O.COC(=O)[C@H](Cc1cn(C)c2ccc(OC(=O)OC(C)(C)C)cc12)NC(=O)OC(C)(C)C.C[C@H](Cc1cn(C)c2ccc(OC(=O)OC(C)(C)C)cc12)NC(=O)OC(C)(C)C.Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)CBr)c2cc(OC(=O)OC(C)(C)C)ccc21.Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c2cc(OC(=O)OC(C)(C)C)ccc21.Cn1cc(C[C@H](NC(=O)OC(C)(C)C)c2csc(N)n2)c2cc(OC(=O)OC(C)(C)C)ccc21.Nc1nc([C@H](Cc2c[nH]c3ccc(O)cc23)NC(=O)c2ccc3c(c2)nc(-c2ccoc2)n3C2CCCCC2)cs1
InChIInChI=1S/C31H30N6O3S.C24H32N4O5S.C23H31BrN2O6.C23H32N2O7.C22H30N2O7.C22H32N2O5.C21H28N2O7/c32-31-36-27(17-41-31)25(13-20-15-33-24-8-7-22(38)14-23(20)24)35-30(39)18-6-9-28-26(12-18)34-29(19-10-11-40-16-19)37(28)21-4-2-1-3-5-21;1-23(2,3)32-21(29)27-17(18-13-34-20(25)26-18)10-14-12-28(7)19-9-8-15(11-16(14)19)31-22(30)33-24(4,5)6;1-22(2,3)31-20(28)25-17(19(27)12-24)10-14-13-26(7)18-9-8-15(11-16(14)18)30-21(29)32-23(4,5)6;1-22(2,3)31-20(27)24-17(19(26)29-8)11-14-13-25(7)18-10-9-15(12-16(14)18)30-21(28)32-23(4,5)6;1-21(2,3)30-19(27)23-16(18(25)26)10-13-12-24(7)17-9-8-14(11-15(13)17)29-20(28)31-22(4,5)6;1-14(23-19(25)28-21(2,3)4)11-15-13-24(8)18-10-9-16(12-17(15)18)27-20(26)29-22(5,6)7;1-20(2,3)29-18(26)23-16(17(24)25)9-12-11-22-15-8-7-13(10-14(12)15)28-19(27)30-21(4,5)6/h6-12,14-17,21,25,33,38H,1-5,13H2,(H2,32,36)(H,35,39);8-9,11-13,17H,10H2,1-7H3,(H2,25,26)(H,27,29);8-9,11,13,17H,10,12H2,1-7H3,(H,25,28);9-10,12-13,17H,11H2,1-8H3,(H,24,27);8-9,11-12,16H,10H2,1-7H3,(H,23,27)(H,25,26);9-10,12-14H,11H2,1-8H3,(H,23,25);7-8,10-11,16,22H,9H2,1-6H3,(H,23,26)(H,24,25)/t25-;3*17-;16-;14-;16-/m0000010/s1
InChIKeyBQPXCUUWSOPNJH-DAAGURGSSA-N
MW3274.68 g/mol
LogP34.04
Rot. Bonds37

About N-[(1S)-1-(2-amino-1,3-thiazol-4-yl)-2-(5-hydroxy-1H-indol-3-yl)ethyl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;[3-[(2S)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-methylindol-5-yl] tert-butyl carbonate;[3-[(2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1-methylindol-5-yl] tert-butyl carbonate;tert-butyl [1-methyl-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-5-yl] carbonate;methyl (2S)-3-[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-3-[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1H-indol-3-yl]propanoic acid

N-[(1S)-1-(2-amino-1,3-thiazol-4-yl)-2-(5-hydroxy-1H-indol-3-yl)ethyl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;[3-[(2S)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-methylindol-5-yl] tert-butyl carbonate;[3-[(2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1-methylindol-5-yl] tert-butyl carbonate;tert-butyl [1-methyl-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-5-yl] carbonate;methyl (2S)-3-[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-3-[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1H-indol-3-yl]propanoic acid (PubChem CID 157431795) has the molecular formula C166H215BrN20O40S2 and a molecular weight of 3274.68 g/mol. Its IUPAC name is N-[(1S)-1-(2-amino-1,3-thiazol-4-yl)-2-(5-hydroxy-1H-indol-3-yl)ethyl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;[3-[(2S)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-methylindol-5-yl] tert-butyl carbonate;[3-[(2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1-methylindol-5-yl] tert-butyl carbonate;tert-butyl [1-methyl-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-5-yl] carbonate;methyl (2S)-3-[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-3-[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound NameN-[(1S)-1-(2-amino-1,3-thiazol-4-yl)-2-(5-hydroxy-1H-indol-3-yl)ethyl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;[3-[(2S)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-methylindol-5-yl] tert-butyl carbonate;[3-[(2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1-methylindol-5-yl] tert-butyl carbonate;tert-butyl [1-methyl-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-5-yl] carbonate;methyl (2S)-3-[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-3-[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1H-indol-3-yl]propanoic acid
PubChem CID157431795
Molecular FormulaC166H215BrN20O40S2
Molecular Weight3274.68 g/mol
Exact Mass3271.40
IUPAC NameN-[(1S)-1-(2-amino-1,3-thiazol-4-yl)-2-(5-hydroxy-1H-indol-3-yl)ethyl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;[3-[(2S)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-methylindol-5-yl] tert-butyl carbonate;[3-[(2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1-methylindol-5-yl] tert-butyl carbonate;tert-butyl [1-methyl-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-5-yl] carbonate;methyl (2S)-3-[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-3-[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1H-indol-3-yl]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccc(OC(=O)OC(C)(C)C)cc12)C(=O)O.COC(=O)[C@H](Cc1cn(C)c2ccc(OC(=O)OC(C)(C)C)cc12)NC(=O)OC(C)(C)C.C[C@H](Cc1cn(C)c2ccc(OC(=O)OC(C)(C)C)cc12)NC(=O)OC(C)(C)C.Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)CBr)c2cc(OC(=O)OC(C)(C)C)ccc21.Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c2cc(OC(=O)OC(C)(C)C)ccc21.Cn1cc(C[C@H](NC(=O)OC(C)(C)C)c2csc(N)n2)c2cc(OC(=O)OC(C)(C)C)ccc21.Nc1nc([C@H](Cc2c[nH]c3ccc(O)cc23)NC(=O)c2ccc3c(c2)nc(-c2ccoc2)n3C2CCCCC2)cs1
InChIInChI=1S/C31H30N6O3S.C24H32N4O5S.C23H31BrN2O6.C23H32N2O7.C22H30N2O7.C22H32N2O5.C21H28N2O7/c32-31-36-27(17-41-31)25(13-20-15-33-24-8-7-22(38)14-23(20)24)35-30(39)18-6-9-28-26(12-18)34-29(19-10-11-40-16-19)37(28)21-4-2-1-3-5-21;1-23(2,3)32-21(29)27-17(18-13-34-20(25)26-18)10-14-12-28(7)19-9-8-15(11-16(14)19)31-22(30)33-24(4,5)6;1-22(2,3)31-20(28)25-17(19(27)12-24)10-14-13-26(7)18-9-8-15(11-16(14)18)30-21(29)32-23(4,5)6;1-22(2,3)31-20(27)24-17(19(26)29-8)11-14-13-25(7)18-10-9-15(12-16(14)18)30-21(28)32-23(4,5)6;1-21(2,3)30-19(27)23-16(18(25)26)10-13-12-24(7)17-9-8-14(11-15(13)17)29-20(28)31-22(4,5)6;1-14(23-19(25)28-21(2,3)4)11-15-13-24(8)18-10-9-16(12-17(15)18)27-20(26)29-22(5,6)7;1-20(2,3)29-18(26)23-16(17(24)25)9-12-11-22-15-8-7-13(10-14(12)15)28-19(27)30-21(4,5)6/h6-12,14-17,21,25,33,38H,1-5,13H2,(H2,32,36)(H,35,39);8-9,11-13,17H,10H2,1-7H3,(H2,25,26)(H,27,29);8-9,11,13,17H,10,12H2,1-7H3,(H,25,28);9-10,12-13,17H,11H2,1-8H3,(H,24,27);8-9,11-12,16H,10H2,1-7H3,(H,23,27)(H,25,26);9-10,12-14H,11H2,1-8H3,(H,23,25);7-8,10-11,16,22H,9H2,1-6H3,(H,23,26)(H,24,25)/t25-;3*17-;16-;14-;16-/m0000010/s1
InChIKeyBQPXCUUWSOPNJH-DAAGURGSSA-N
XLogP34.04
TPSA775.47 Ų
H-Bond Donors14
H-Bond Acceptors51
Rotatable Bonds37
Heavy Atoms229
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003274.68
LogP ≤ 534.04
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1051

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze N-[(1S)-1-(2-amino-1,3-thiazol-4-yl)-2-(5-hydroxy-1H-indol-3-yl)ethyl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;[3-[(2S)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-methylindol-5-yl] tert-butyl carbonate;[3-[(2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1-methylindol-5-yl] tert-butyl carbonate;tert-butyl [1-methyl-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-5-yl] carbonate;methyl (2S)-3-[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-3-[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1H-indol-3-yl]propanoic acid with MolForge

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Related Compounds

1-cyclohexyl-2-(3-furyl)-N-[(1S)-2-(5-hydroxy-1H-indol-3-yl)-1-(2-methylthiazol-4-yl)ethyl]benzimidazole-5-carboxamide
CID 491200
N-[(1S)-1-(2-aminothiazol-4-yl)-2-(5-hydroxy-1H-indol-3-yl)ethyl]-1-cyclohexyl-2-(3-furyl)benzimidazole-5-carboxamide
CID 491201
N-[(1S)-1-(2-aminothiazol-4-yl)-2-(5-hydroxy-1-methyl-indol-3-yl)ethyl]-1-cyclohexyl-2-(3-furyl)benzimidazole-5-carboxamide
CID 491202
1-cyclohexyl-2-(3-furyl)-N-[(1S)-2-(5-hydroxy-1H-indol-3-yl)-1-[2-(methylamino)thiazol-4-yl]ethyl]benzimidazole-5-carboxamide
CID 491203
1-cyclohexyl-N-[(1S)-1-[2-(dimethylamino)thiazol-4-yl]-2-(5-hydroxy-1H-indol-3-yl)ethyl]-2-(3-furyl)benzimidazole-5-carboxamide
CID 491204
N-[(1S)-1-(2-acetamidothiazol-4-yl)-2-(5-hydroxy-1H-indol-3-yl)ethyl]-1-cyclohexyl-2-(3-furyl)benzimidazole-5-carboxamide
CID 491205
1-cyclohexyl-2-(3-furyl)-N-[(1S)-2-(5-hydroxy-1H-indol-3-yl)-1-thiazol-4-yl-ethyl]benzimidazole-5-carboxamide
CID 491206
1-cyclohexyl-2-(2-furyl)-N-[(1S)-2-(5-hydroxy-1H-indol-3-yl)-1-thiazol-4-yl-ethyl]benzimidazole-5-carboxamide
CID 46881903
(2S)-2-[[1-cyclohexyl-2-[1-cyclopentyl-2-(3-furyl)benzimidazole-5-carbonyl]benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 46881989
1-cyclohexyl-2-[1-cyclopentyl-2-(3-furyl)benzimidazole-5-carbonyl]-N-[(1S)-2-(5-hydroxy-1H-indol-3-yl)-1-thiazol-4-yl-ethyl]benzimidazole-5-carboxamide
CID 46881990
1-cyclohexyl-2-(3-furyl)-N-[(1R)-2-(5-hydroxy-1H-indol-3-yl)-1-thiazol-4-yl-ethyl]benzimidazole-5-carboxamide
CID 71589578
N-[(1S)-1-(2-amino-1,3-thiazol-4-yl)-2-(5-hydroxy-1-methylindol-3-yl)ethyl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 11331451

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-amino-1,3-thiazol-4-yl)-2-(5-hydroxy-1H-indol-3-yl)ethyl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;[3-[(2S)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-methylindol-5-yl] tert-butyl carbonate;[3-[(2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1-methylindol-5-yl] tert-butyl carbonate;tert-butyl [1-methyl-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-5-yl] carbonate;methyl (2S)-3-[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-3-[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1H-indol-3-yl]propanoic acid?
The IUPAC name of N-[(1S)-1-(2-amino-1,3-thiazol-4-yl)-2-(5-hydroxy-1H-indol-3-yl)ethyl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;[3-[(2S)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-methylindol-5-yl] tert-butyl carbonate;[3-[(2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1-methylindol-5-yl] tert-butyl carbonate;tert-butyl [1-methyl-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-5-yl] carbonate;methyl (2S)-3-[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-3-[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1H-indol-3-yl]propanoic acid (CID 157431795) is N-[(1S)-1-(2-amino-1,3-thiazol-4-yl)-2-(5-hydroxy-1H-indol-3-yl)ethyl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;[3-[(2S)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-methylindol-5-yl] tert-butyl carbonate;[3-[(2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1-methylindol-5-yl] tert-butyl carbonate;tert-butyl [1-methyl-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-5-yl] carbonate;methyl (2S)-3-[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-3-[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1H-indol-3-yl]propanoic acid.
What is the SMILES notation for N-[(1S)-1-(2-amino-1,3-thiazol-4-yl)-2-(5-hydroxy-1H-indol-3-yl)ethyl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;[3-[(2S)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-methylindol-5-yl] tert-butyl carbonate;[3-[(2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1-methylindol-5-yl] tert-butyl carbonate;tert-butyl [1-methyl-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-5-yl] carbonate;methyl (2S)-3-[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-3-[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1H-indol-3-yl]propanoic acid?
The canonical SMILES for N-[(1S)-1-(2-amino-1,3-thiazol-4-yl)-2-(5-hydroxy-1H-indol-3-yl)ethyl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;[3-[(2S)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-methylindol-5-yl] tert-butyl carbonate;[3-[(2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1-methylindol-5-yl] tert-butyl carbonate;tert-butyl [1-methyl-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-5-yl] carbonate;methyl (2S)-3-[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-3-[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1H-indol-3-yl]propanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccc(OC(=O)OC(C)(C)C)cc12)C(=O)O.COC(=O)[C@H](Cc1cn(C)c2ccc(OC(=O)OC(C)(C)C)cc12)NC(=O)OC(C)(C)C.C[C@H](Cc1cn(C)c2ccc(OC(=O)OC(C)(C)C)cc12)NC(=O)OC(C)(C)C.Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)CBr)c2cc(OC(=O)OC(C)(C)C)ccc21.Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c2cc(OC(=O)OC(C)(C)C)ccc21.Cn1cc(C[C@H](NC(=O)OC(C)(C)C)c2csc(N)n2)c2cc(OC(=O)OC(C)(C)C)ccc21.Nc1nc([C@H](Cc2c[nH]c3ccc(O)cc23)NC(=O)c2ccc3c(c2)nc(-c2ccoc2)n3C2CCCCC2)cs1.
What is the InChIKey of N-[(1S)-1-(2-amino-1,3-thiazol-4-yl)-2-(5-hydroxy-1H-indol-3-yl)ethyl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;[3-[(2S)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-methylindol-5-yl] tert-butyl carbonate;[3-[(2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1-methylindol-5-yl] tert-butyl carbonate;tert-butyl [1-methyl-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-5-yl] carbonate;methyl (2S)-3-[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-3-[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1H-indol-3-yl]propanoic acid?
The InChIKey is BQPXCUUWSOPNJH-DAAGURGSSA-N. The full InChI is InChI=1S/C31H30N6O3S.C24H32N4O5S.C23H31BrN2O6.C23H32N2O7.C22H30N2O7.C22H32N2O5.C21H28N2O7/c32-31-36-27(17-41-31)25(13-20-15-33-24-8-7-22(38)14-23(20)24)35-30(39)18-6-9-28-26(12-18)34-29(19-10-11-40-16-19)37(28)21-4-2-1-3-5-21;1-23(2,3)32-21(29)27-17(18-13-34-20(25)26-18)10-14-12-28(7)19-9-8-15(11-16(14)19)31-22(30)33-24(4,5)6;1-22(2,3)31-20(28)25-17(19(27)12-24)10-14-13-26(7)18-9-8-15(11-16(14)18)30-21(29)32-23(4,5)6;1-22(2,3)31-20(27)24-17(19(26)29-8)11-14-13-25(7)18-10-9-15(12-16(14)18)30-21(28)32-23(4,5)6;1-21(2,3)30-19(27)23-16(18(25)26)10-13-12-24(7)17-9-8-14(11-15(13)17)29-20(28)31-22(4,5)6;1-14(23-19(25)28-21(2,3)4)11-15-13-24(8)18-10-9-16(12-17(15)18)27-20(26)29-22(5,6)7;1-20(2,3)29-18(26)23-16(17(24)25)9-12-11-22-15-8-7-13(10-14(12)15)28-19(27)30-21(4,5)6/h6-12,14-17,21,25,33,38H,1-5,13H2,(H2,32,36)(H,35,39);8-9,11-13,17H,10H2,1-7H3,(H2,25,26)(H,27,29);8-9,11,13,17H,10,12H2,1-7H3,(H,25,28);9-10,12-13,17H,11H2,1-8H3,(H,24,27);8-9,11-12,16H,10H2,1-7H3,(H,23,27)(H,25,26);9-10,12-14H,11H2,1-8H3,(H,23,25);7-8,10-11,16,22H,9H2,1-6H3,(H,23,26)(H,24,25)/t25-;3*17-;16-;14-;16-/m0000010/s1.
What are the key properties of N-[(1S)-1-(2-amino-1,3-thiazol-4-yl)-2-(5-hydroxy-1H-indol-3-yl)ethyl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;[3-[(2S)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-methylindol-5-yl] tert-butyl carbonate;[3-[(2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1-methylindol-5-yl] tert-butyl carbonate;tert-butyl [1-methyl-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-5-yl] carbonate;methyl (2S)-3-[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-3-[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1H-indol-3-yl]propanoic acid?
N-[(1S)-1-(2-amino-1,3-thiazol-4-yl)-2-(5-hydroxy-1H-indol-3-yl)ethyl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;[3-[(2S)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-methylindol-5-yl] tert-butyl carbonate;[3-[(2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1-methylindol-5-yl] tert-butyl carbonate;tert-butyl [1-methyl-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-5-yl] carbonate;methyl (2S)-3-[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-3-[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1H-indol-3-yl]propanoic acid has a molecular weight of 3274.68 g/mol, XLogP of 34.04, 37 rotatable bonds, 14 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-amino-1,3-thiazol-4-yl)-2-(5-hydroxy-1H-indol-3-yl)ethyl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;[3-[(2S)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-methylindol-5-yl] tert-butyl carbonate;[3-[(2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1-methylindol-5-yl] tert-butyl carbonate;tert-butyl [1-methyl-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-5-yl] carbonate;methyl (2S)-3-[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-3-[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 157431795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).