tert-butyl N-[(3S)-3-hydroxybutanoyl]carbamate;tert-butyl (6S)-6-methyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl (6S)-6-methyl-2-oxooxathiazinane-3-carboxylate;diethyl 1H-indole-2,6-dicarboxylate;diethyl 1-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]indole-2,6-dicarboxylate;ethyl (3S)-3-hydroxybutanoate;ethyl (5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylate;(3S)-3-hydroxybutanamide;methane;(5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid

C105H155N11O34S2 — CID 159118920

IUPACtert-butyl N-[(3S)-3-hydroxybutanoyl]carbamate;tert-butyl (6S)-6-methyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl (6S)-6-methyl-2-oxooxathiazinane-3-carboxylate;diethyl 1H-indole-2,6-dicarboxylate;diethyl 1-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]indole-2,6-dicarboxylate;ethyl (3S)-3-hydroxybutanoate;ethyl (5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylate;(3S)-3-hydroxybutanamide;methane;(5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid
SMILESC.CCOC(=O)C[C@H](C)O.CCOC(=O)c1ccc2cc(C(=O)OCC)[nH]c2c1.CCOC(=O)c1ccc2cc(C(=O)OCC)n([C@H](C)CCNC(=O)OC(C)(C)C)c2c1.CCOC(=O)c1ccc2cc3n(c2c1)[C@H](C)CCNC3=O.C[C@@H]1CCNC(=O)c2cc3ccc(C(=O)O)cc3n21.C[C@H](O)CC(=O)NC(=O)OC(C)(C)C.C[C@H](O)CC(N)=O.C[C@H]1CCN(C(=O)OC(C)(C)C)S(=O)(=O)O1.C[C@H]1CCN(C(=O)OC(C)(C)C)S(=O)O1
InChIInChI=1S/C23H32N2O6.C16H18N2O3.C14H14N2O3.C14H15NO4.C9H17NO5S.C9H17NO4S.C9H17NO4.C6H12O3.C4H9NO2.CH4/c1-7-29-20(26)17-10-9-16-13-19(21(27)30-8-2)25(18(16)14-17)15(3)11-12-24-22(28)31-23(4,5)6;1-3-21-16(20)12-5-4-11-8-14-15(19)17-7-6-10(2)18(14)13(11)9-12;1-8-4-5-15-13(17)12-6-9-2-3-10(14(18)19)7-11(9)16(8)12;1-3-18-13(16)10-6-5-9-7-12(14(17)19-4-2)15-11(9)8-10;1-7-5-6-10(16(12,13)15-7)8(11)14-9(2,3)4;1-7-5-6-10(15(12)14-7)8(11)13-9(2,3)4;1-6(11)5-7(12)10-8(13)14-9(2,3)4;1-3-9-6(8)4-5(2)7;1-3(6)2-4(5)7;/h9-10,13-15H,7-8,11-12H2,1-6H3,(H,24,28);4-5,8-10H,3,6-7H2,1-2H3,(H,17,19);2-3,6-8H,4-5H2,1H3,(H,15,17)(H,18,19);5-8,15H,3-4H2,1-2H3;7H,5-6H2,1-4H3;7H,5-6H2,1-4H3;6,11H,5H2,1-4H3,(H,10,12,13);5,7H,3-4H2,1-2H3;3,6H,2H2,1H3,(H2,5,7);1H4/t15-;10-;8-;;7-;7-,15?;6-;5-;3-;/m111.00000./s1
InChIKeyKFLAAVBLDSOZQN-HCZGFFRESA-N
MW2179.57 g/mol
LogP15.43
Rot. Bonds22

About tert-butyl N-[(3S)-3-hydroxybutanoyl]carbamate;tert-butyl (6S)-6-methyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl (6S)-6-methyl-2-oxooxathiazinane-3-carboxylate;diethyl 1H-indole-2,6-dicarboxylate;diethyl 1-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]indole-2,6-dicarboxylate;ethyl (3S)-3-hydroxybutanoate;ethyl (5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylate;(3S)-3-hydroxybutanamide;methane;(5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid

tert-butyl N-[(3S)-3-hydroxybutanoyl]carbamate;tert-butyl (6S)-6-methyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl (6S)-6-methyl-2-oxooxathiazinane-3-carboxylate;diethyl 1H-indole-2,6-dicarboxylate;diethyl 1-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]indole-2,6-dicarboxylate;ethyl (3S)-3-hydroxybutanoate;ethyl (5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylate;(3S)-3-hydroxybutanamide;methane;(5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid (PubChem CID 159118920) has the molecular formula C105H155N11O34S2 and a molecular weight of 2179.57 g/mol. Its IUPAC name is tert-butyl N-[(3S)-3-hydroxybutanoyl]carbamate;tert-butyl (6S)-6-methyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl (6S)-6-methyl-2-oxooxathiazinane-3-carboxylate;diethyl 1H-indole-2,6-dicarboxylate;diethyl 1-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]indole-2,6-dicarboxylate;ethyl (3S)-3-hydroxybutanoate;ethyl (5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylate;(3S)-3-hydroxybutanamide;methane;(5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid.

Molecular Properties

Compound Nametert-butyl N-[(3S)-3-hydroxybutanoyl]carbamate;tert-butyl (6S)-6-methyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl (6S)-6-methyl-2-oxooxathiazinane-3-carboxylate;diethyl 1H-indole-2,6-dicarboxylate;diethyl 1-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]indole-2,6-dicarboxylate;ethyl (3S)-3-hydroxybutanoate;ethyl (5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylate;(3S)-3-hydroxybutanamide;methane;(5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid
PubChem CID159118920
Molecular FormulaC105H155N11O34S2
Molecular Weight2179.57 g/mol
Exact Mass2178.02
IUPAC Nametert-butyl N-[(3S)-3-hydroxybutanoyl]carbamate;tert-butyl (6S)-6-methyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl (6S)-6-methyl-2-oxooxathiazinane-3-carboxylate;diethyl 1H-indole-2,6-dicarboxylate;diethyl 1-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]indole-2,6-dicarboxylate;ethyl (3S)-3-hydroxybutanoate;ethyl (5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylate;(3S)-3-hydroxybutanamide;methane;(5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid
SMILESC.CCOC(=O)C[C@H](C)O.CCOC(=O)c1ccc2cc(C(=O)OCC)[nH]c2c1.CCOC(=O)c1ccc2cc(C(=O)OCC)n([C@H](C)CCNC(=O)OC(C)(C)C)c2c1.CCOC(=O)c1ccc2cc3n(c2c1)[C@H](C)CCNC3=O.C[C@@H]1CCNC(=O)c2cc3ccc(C(=O)O)cc3n21.C[C@H](O)CC(=O)NC(=O)OC(C)(C)C.C[C@H](O)CC(N)=O.C[C@H]1CCN(C(=O)OC(C)(C)C)S(=O)(=O)O1.C[C@H]1CCN(C(=O)OC(C)(C)C)S(=O)O1
InChIInChI=1S/C23H32N2O6.C16H18N2O3.C14H14N2O3.C14H15NO4.C9H17NO5S.C9H17NO4S.C9H17NO4.C6H12O3.C4H9NO2.CH4/c1-7-29-20(26)17-10-9-16-13-19(21(27)30-8-2)25(18(16)14-17)15(3)11-12-24-22(28)31-23(4,5)6;1-3-21-16(20)12-5-4-11-8-14-15(19)17-7-6-10(2)18(14)13(11)9-12;1-8-4-5-15-13(17)12-6-9-2-3-10(14(18)19)7-11(9)16(8)12;1-3-18-13(16)10-6-5-9-7-12(14(17)19-4-2)15-11(9)8-10;1-7-5-6-10(16(12,13)15-7)8(11)14-9(2,3)4;1-7-5-6-10(15(12)14-7)8(11)13-9(2,3)4;1-6(11)5-7(12)10-8(13)14-9(2,3)4;1-3-9-6(8)4-5(2)7;1-3(6)2-4(5)7;/h9-10,13-15H,7-8,11-12H2,1-6H3,(H,24,28);4-5,8-10H,3,6-7H2,1-2H3,(H,17,19);2-3,6-8H,4-5H2,1H3,(H,15,17)(H,18,19);5-8,15H,3-4H2,1-2H3;7H,5-6H2,1-4H3;7H,5-6H2,1-4H3;6,11H,5H2,1-4H3,(H,10,12,13);5,7H,3-4H2,1-2H3;3,6H,2H2,1H3,(H2,5,7);1H4/t15-;10-;8-;;7-;7-,15?;6-;5-;3-;/m111.00000./s1
InChIKeyKFLAAVBLDSOZQN-HCZGFFRESA-N
XLogP15.43
TPSA610.14 Ų
H-Bond Donors10
H-Bond Acceptors36
Rotatable Bonds22
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002179.57
LogP ≤ 515.43
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3S)-3-hydroxybutanoyl]carbamate;tert-butyl (6S)-6-methyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl (6S)-6-methyl-2-oxooxathiazinane-3-carboxylate;diethyl 1H-indole-2,6-dicarboxylate;diethyl 1-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]indole-2,6-dicarboxylate;ethyl (3S)-3-hydroxybutanoate;ethyl (5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylate;(3S)-3-hydroxybutanamide;methane;(5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid with MolForge

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Related Compounds

diethyl 1-(3-amino-2,2-difluoropropyl)indole-2,6-dicarboxylate;diethyl 1-(3-azido-2,2-difluoropropyl)indole-2,6-dicarboxylate;diethyl 1-[2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropyl]indole-2,6-dicarboxylate;[2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate;4,4-difluoro-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;2,2-difluoropropane-1,3-diol;ethyl 4,4-difluoro-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylate;ethyl 2,2-dimethyl-3-oxobutanoate
CID 162041463
13-cyclohexyl-6-N-[2-(dimethylamino)ethyl]-10-N-(dimethylsulfamoyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide;13-cyclohexyl-6-(3-hydroxypiperidine-1-carbonyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;bis(13-cyclohexyl-6-(piperidine-1-carbonyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid)
CID 90794168
bis((5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid);(5S,6R)-13-cyclohexyl-N-(dimethylsulfamoyl)-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide;methyl (E)-3-[4-[[1-[[(5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate;methyl (5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate;methyl 13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 157146351
tert-butyl N-[(3S)-3-hydroxybutyl]carbamate;tert-butyl (6S)-6-methyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl (6S)-6-methyl-2-oxooxathiazinane-3-carboxylate;diethyl 1H-indole-2,6-dicarboxylate;diethyl 1-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]indole-2,6-dicarboxylate;ethyl (3S)-3-hydroxybutanoate;ethyl (5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylate;(3S)-3-hydroxybutanamide;methane;(5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid
CID 158094854
diethyl 1-(1-cyanoethyl)indole-2,6-dicarboxylate;diethyl 1H-indole-2,6-dicarboxylate;ethyl 4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid
CID 158153634
4-amino-3-methylbutan-2-ol;tert-butyl (5R,6R)-5,6-dimethyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl (5S,6R)-5,6-dimethyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl 5,6-dimethyl-2-oxooxathiazinane-3-carboxylate;tert-butyl N-(3-hydroxy-2-methylbutyl)carbamate;diethyl 1-[(2R,3S)-3-methyl-4-(methylamino)butan-2-yl]indole-2,6-dicarboxylate;(4R,5S)-4,5-dimethyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;ethyl (4R,5S)-4,5-dimethyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylate;ethyl 2-methyl-3-oxobutanoate;methane;2-methyl-3-oxobutanamide
CID 158201112
Tert-butyl 4-[(4-methyl-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)methyl]benzoate;ethyl 5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole-1-carboxylate;4-[(4-methyl-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)methyl]benzoic acid
CID 158423657
diethyl 1-(cyanomethyl)indole-2,6-dicarboxylate;diethyl 1-(2-cyanopropan-2-yl)indole-2,6-dicarboxylate;diethyl 1H-indole-2,6-dicarboxylate;4,4-dimethyl-1-oxo-2,3-dihydropyrazino[1,2-a]indole-7-carboxylic acid;ethyl 4,4-dimethyl-1-oxo-2,3-dihydropyrazino[1,2-a]indole-7-carboxylate
CID 158547189
3-amino-2,2-dimethylpropan-1-ol;tert-butyl N-(3-hydroxy-2,2-dimethylpropyl)carbamate;diethyl 1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-2,6-dicarboxylate;4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;ethyl 4,4-dimethyl-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylate
CID 158887699
CID 159055114
CID 159055114
8-acetylspiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,1'-cyclobutane]-1-one;[1-(aminomethyl)cyclobutyl]methanol;tert-butyl N-[[1-(hydroxymethyl)cyclobutyl]methyl]carbamate;ethyl 6-acetyl-1-[[1-(aminomethyl)cyclobutyl]methyl]indole-2-carboxylate;ethyl 6-acetyl-1-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutyl]methyl]indole-2-carboxylate;1-oxospiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,1'-cyclobutane]-8-carboxylic acid
CID 159327013
8-acetyl-1'-methylspiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,4'-piperidine]-1-one;8-acetylspiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,4'-piperidine]-1-one;tert-butyl 4-(aminomethyl)-4-(phenylmethoxymethyl)piperidine-1-carboxylate;tert-butyl 4-cyano-4-(phenylmethoxymethyl)piperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;tert-butyl 4-ethyl-4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 4-ethyl-4-(phenylmethoxymethyl)piperidine-1-carboxylate;ethyl 6-acetyl-1-[[1-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-4-yl]methyl]indole-2-carboxylate;piperidine-4-carbonitrile
CID 159631109

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-3-hydroxybutanoyl]carbamate;tert-butyl (6S)-6-methyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl (6S)-6-methyl-2-oxooxathiazinane-3-carboxylate;diethyl 1H-indole-2,6-dicarboxylate;diethyl 1-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]indole-2,6-dicarboxylate;ethyl (3S)-3-hydroxybutanoate;ethyl (5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylate;(3S)-3-hydroxybutanamide;methane;(5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid?
The IUPAC name of tert-butyl N-[(3S)-3-hydroxybutanoyl]carbamate;tert-butyl (6S)-6-methyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl (6S)-6-methyl-2-oxooxathiazinane-3-carboxylate;diethyl 1H-indole-2,6-dicarboxylate;diethyl 1-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]indole-2,6-dicarboxylate;ethyl (3S)-3-hydroxybutanoate;ethyl (5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylate;(3S)-3-hydroxybutanamide;methane;(5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid (CID 159118920) is tert-butyl N-[(3S)-3-hydroxybutanoyl]carbamate;tert-butyl (6S)-6-methyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl (6S)-6-methyl-2-oxooxathiazinane-3-carboxylate;diethyl 1H-indole-2,6-dicarboxylate;diethyl 1-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]indole-2,6-dicarboxylate;ethyl (3S)-3-hydroxybutanoate;ethyl (5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylate;(3S)-3-hydroxybutanamide;methane;(5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid.
What is the SMILES notation for tert-butyl N-[(3S)-3-hydroxybutanoyl]carbamate;tert-butyl (6S)-6-methyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl (6S)-6-methyl-2-oxooxathiazinane-3-carboxylate;diethyl 1H-indole-2,6-dicarboxylate;diethyl 1-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]indole-2,6-dicarboxylate;ethyl (3S)-3-hydroxybutanoate;ethyl (5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylate;(3S)-3-hydroxybutanamide;methane;(5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid?
The canonical SMILES for tert-butyl N-[(3S)-3-hydroxybutanoyl]carbamate;tert-butyl (6S)-6-methyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl (6S)-6-methyl-2-oxooxathiazinane-3-carboxylate;diethyl 1H-indole-2,6-dicarboxylate;diethyl 1-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]indole-2,6-dicarboxylate;ethyl (3S)-3-hydroxybutanoate;ethyl (5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylate;(3S)-3-hydroxybutanamide;methane;(5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid is C.CCOC(=O)C[C@H](C)O.CCOC(=O)c1ccc2cc(C(=O)OCC)[nH]c2c1.CCOC(=O)c1ccc2cc(C(=O)OCC)n([C@H](C)CCNC(=O)OC(C)(C)C)c2c1.CCOC(=O)c1ccc2cc3n(c2c1)[C@H](C)CCNC3=O.C[C@@H]1CCNC(=O)c2cc3ccc(C(=O)O)cc3n21.C[C@H](O)CC(=O)NC(=O)OC(C)(C)C.C[C@H](O)CC(N)=O.C[C@H]1CCN(C(=O)OC(C)(C)C)S(=O)(=O)O1.C[C@H]1CCN(C(=O)OC(C)(C)C)S(=O)O1.
What is the InChIKey of tert-butyl N-[(3S)-3-hydroxybutanoyl]carbamate;tert-butyl (6S)-6-methyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl (6S)-6-methyl-2-oxooxathiazinane-3-carboxylate;diethyl 1H-indole-2,6-dicarboxylate;diethyl 1-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]indole-2,6-dicarboxylate;ethyl (3S)-3-hydroxybutanoate;ethyl (5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylate;(3S)-3-hydroxybutanamide;methane;(5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid?
The InChIKey is KFLAAVBLDSOZQN-HCZGFFRESA-N. The full InChI is InChI=1S/C23H32N2O6.C16H18N2O3.C14H14N2O3.C14H15NO4.C9H17NO5S.C9H17NO4S.C9H17NO4.C6H12O3.C4H9NO2.CH4/c1-7-29-20(26)17-10-9-16-13-19(21(27)30-8-2)25(18(16)14-17)15(3)11-12-24-22(28)31-23(4,5)6;1-3-21-16(20)12-5-4-11-8-14-15(19)17-7-6-10(2)18(14)13(11)9-12;1-8-4-5-15-13(17)12-6-9-2-3-10(14(18)19)7-11(9)16(8)12;1-3-18-13(16)10-6-5-9-7-12(14(17)19-4-2)15-11(9)8-10;1-7-5-6-10(16(12,13)15-7)8(11)14-9(2,3)4;1-7-5-6-10(15(12)14-7)8(11)13-9(2,3)4;1-6(11)5-7(12)10-8(13)14-9(2,3)4;1-3-9-6(8)4-5(2)7;1-3(6)2-4(5)7;/h9-10,13-15H,7-8,11-12H2,1-6H3,(H,24,28);4-5,8-10H,3,6-7H2,1-2H3,(H,17,19);2-3,6-8H,4-5H2,1H3,(H,15,17)(H,18,19);5-8,15H,3-4H2,1-2H3;7H,5-6H2,1-4H3;7H,5-6H2,1-4H3;6,11H,5H2,1-4H3,(H,10,12,13);5,7H,3-4H2,1-2H3;3,6H,2H2,1H3,(H2,5,7);1H4/t15-;10-;8-;;7-;7-,15?;6-;5-;3-;/m111.00000./s1.
What are the key properties of tert-butyl N-[(3S)-3-hydroxybutanoyl]carbamate;tert-butyl (6S)-6-methyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl (6S)-6-methyl-2-oxooxathiazinane-3-carboxylate;diethyl 1H-indole-2,6-dicarboxylate;diethyl 1-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]indole-2,6-dicarboxylate;ethyl (3S)-3-hydroxybutanoate;ethyl (5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylate;(3S)-3-hydroxybutanamide;methane;(5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid?
tert-butyl N-[(3S)-3-hydroxybutanoyl]carbamate;tert-butyl (6S)-6-methyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl (6S)-6-methyl-2-oxooxathiazinane-3-carboxylate;diethyl 1H-indole-2,6-dicarboxylate;diethyl 1-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]indole-2,6-dicarboxylate;ethyl (3S)-3-hydroxybutanoate;ethyl (5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylate;(3S)-3-hydroxybutanamide;methane;(5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid has a molecular weight of 2179.57 g/mol, XLogP of 15.43, 22 rotatable bonds, 10 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-3-hydroxybutanoyl]carbamate;tert-butyl (6S)-6-methyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl (6S)-6-methyl-2-oxooxathiazinane-3-carboxylate;diethyl 1H-indole-2,6-dicarboxylate;diethyl 1-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]indole-2,6-dicarboxylate;ethyl (3S)-3-hydroxybutanoate;ethyl (5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylate;(3S)-3-hydroxybutanamide;methane;(5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid is sourced from PubChem (CID 159118920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).