[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

C135H185BrN14O37S — CID 91137791

IUPAC[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
InChIInChI=1S/C24H32N4O5S.C23H31BrN2O6.C23H32N2O7.C22H30N2O7.C22H32N2O5.C21H28N2O7/c1-23(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/h8-9,11-13,17H,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)/t3*17-;16-;14-;16-/m000010/s1
InChIKeyZCJPIINMANAZRR-KSEIVZHKSA-N
MW2708.00 g/mol
LogP27.30
Rot. Bonds30

About [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

[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 91137791) has the molecular formula C135H185BrN14O37S and a molecular weight of 2708.00 g/mol. Its IUPAC name is [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 Name[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 CID91137791
Molecular FormulaC135H185BrN14O37S
Molecular Weight2708.00 g/mol
Exact Mass2705.19
IUPAC Name[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
InChIInChI=1S/C24H32N4O5S.C23H31BrN2O6.C23H32N2O7.C22H30N2O7.C22H32N2O5.C21H28N2O7/c1-23(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/h8-9,11-13,17H,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)/t3*17-;16-;14-;16-/m000010/s1
InChIKeyZCJPIINMANAZRR-KSEIVZHKSA-N
XLogP27.30
TPSA640.48 Ų
H-Bond Donors10
H-Bond Acceptors43
Rotatable Bonds30
Heavy Atoms188
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002708.00
LogP ≤ 527.30
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1043

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 [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

[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 90800534
(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(3S)-1-bromo-3-methyl-4-(5-methyl-1H-indol-3-yl)butan-2-one;[(3S)-3-methyl-4-(5-methyl-1H-indol-3-yl)-2-oxobutyl]azaniumylideneazanide;(2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoic acid;N-methyl-4-[(2S)-1-(5-methyl-1H-indol-3-yl)propan-2-yl]-1,3-thiazol-2-amine
CID 90873383
[3-[(2S)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl] tert-butyl carbonate;[3-[(2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] tert-butyl carbonate;tert-butyl [3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1H-indol-3-yl]propanoic acid
CID 91047227
(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;[3-[(2S)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl] tert-butyl carbonate;[3-[(2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] tert-butyl carbonate;tert-butyl [3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1H-indol-3-yl]propanoic acid
CID 91050345
(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;[3-[(2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] tert-butyl carbonate;tert-butyl [3-[(2S)-2-[2-(methylamino)-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl] carbonate;tert-butyl [3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1H-indol-3-yl]propanoic acid
CID 91251128
(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(3S)-1-bromo-3-methyl-4-(5-methyl-1H-indol-3-yl)butan-2-one;4-[(2S)-1-(5-methyl-1H-indol-3-yl)propan-2-yl]-1,3-thiazol-2-amine;(3S)-3-methyl-4-(5-methyl-1H-indol-3-yl)butan-2-one;(2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoic acid
CID 157431498
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
(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(3S)-1-bromo-3-methyl-4-(5-methyl-1H-indol-3-yl)butan-2-one;methane;(3S)-3-methyl-4-(5-methyl-1H-indol-3-yl)butan-2-one;(2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoic acid;N-methyl-4-[(2S)-1-(5-methyl-1H-indol-3-yl)propan-2-yl]-1,3-thiazol-2-amine
CID 160354911

Frequently Asked Questions

What is the IUPAC name of [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 [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 91137791) is [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 [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 [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.
What is the InChIKey of [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 ZCJPIINMANAZRR-KSEIVZHKSA-N. The full InChI is InChI=1S/C24H32N4O5S.C23H31BrN2O6.C23H32N2O7.C22H30N2O7.C22H32N2O5.C21H28N2O7/c1-23(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/h8-9,11-13,17H,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)/t3*17-;16-;14-;16-/m000010/s1.
What are the key properties of [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?
[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 2708.00 g/mol, XLogP of 27.30, 30 rotatable bonds, 10 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for [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 91137791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).