ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl(propanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;methane;methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;(2R)-1-methylpiperidine-2-carboxylic acid;propanoyl fluoride;terbium

C109H164FN11O23S3Tb88 — CID 161221604

IUPACethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl(propanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;methane;methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;(2R)-1-methylpiperidine-2-carboxylic acid;propanoyl fluoride;terbium
SMILESC.CCC(=O)F.CCOC(=O)[C@@H](C)C[C@H](Cc1ccccc1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)CC)OC(C)=O)n1.CCOC(=O)[C@@H](C)C[C@H](Cc1ccccc1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)CCC(=O)[C@H]2CCCCN2C)OC(C)=O)n1.CN1CCCC[C@@H]1C(=O)O.COC(=O)[C@@H](C)C[C@H](Cc1ccccc1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)OC(C)(C)C)OC(C)=O)n1.[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb]
InChIInChI=1S/C37H54N4O7S.C31H45N3O7S.C30H43N3O6S.C7H13NO2.C3H5FO.CH4.88Tb/c1-8-47-37(46)25(4)20-28(21-27-14-10-9-11-15-27)38-35(45)29-23-49-36(39-29)33(48-26(5)42)22-31(24(2)3)41(7)34(44)18-17-32(43)30-16-12-13-19-40(30)6;1-19(2)25(34(8)30(38)41-31(5,6)7)17-26(40-21(4)35)28-33-24(18-42-28)27(36)32-23(15-20(3)29(37)39-9)16-22-13-11-10-12-14-22;1-8-27(35)33(7)25(19(3)4)17-26(39-21(6)34)29-32-24(18-40-29)28(36)31-23(15-20(5)30(37)38-9-2)16-22-13-11-10-12-14-22;1-8-5-3-2-4-6(8)7(9)10;1-2-3(4)5;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h9-11,14-15,23-25,28,30-31,33H,8,12-13,16-22H2,1-7H3,(H,38,45);10-14,18-20,23,25-26H,15-17H2,1-9H3,(H,32,36);10-14,18-20,23,25-26H,8-9,15-17H2,1-7H3,(H,31,36);6H,2-5H2,1H3,(H,9,10);2H2,1H3;1H4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/t25-,28+,30+,31+,33+;2*20-,23+,25+,26+;6-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m0001........................................................................................../s1
InChIKeyUXOVVWIIDKOCLC-GQEOHNDCSA-N
MW16097.16 g/mol
LogP18.00
Rot. Bonds48

About ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl(propanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;methane;methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;(2R)-1-methylpiperidine-2-carboxylic acid;propanoyl fluoride;terbium

ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl(propanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;methane;methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;(2R)-1-methylpiperidine-2-carboxylic acid;propanoyl fluoride;terbium (PubChem CID 161221604) has the molecular formula C109H164FN11O23S3Tb88 and a molecular weight of 16097.16 g/mol. Its IUPAC name is ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl(propanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;methane;methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;(2R)-1-methylpiperidine-2-carboxylic acid;propanoyl fluoride;terbium.

Molecular Properties

Compound Nameethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl(propanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;methane;methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;(2R)-1-methylpiperidine-2-carboxylic acid;propanoyl fluoride;terbium
PubChem CID161221604
Molecular FormulaC109H164FN11O23S3Tb88
Molecular Weight16097.16 g/mol
Exact Mass16095.55
IUPAC Nameethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl(propanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;methane;methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;(2R)-1-methylpiperidine-2-carboxylic acid;propanoyl fluoride;terbium
SMILESC.CCC(=O)F.CCOC(=O)[C@@H](C)C[C@H](Cc1ccccc1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)CC)OC(C)=O)n1.CCOC(=O)[C@@H](C)C[C@H](Cc1ccccc1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)CCC(=O)[C@H]2CCCCN2C)OC(C)=O)n1.CN1CCCC[C@@H]1C(=O)O.COC(=O)[C@@H](C)C[C@H](Cc1ccccc1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)OC(C)(C)C)OC(C)=O)n1.[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb]
InChIInChI=1S/C37H54N4O7S.C31H45N3O7S.C30H43N3O6S.C7H13NO2.C3H5FO.CH4.88Tb/c1-8-47-37(46)25(4)20-28(21-27-14-10-9-11-15-27)38-35(45)29-23-49-36(39-29)33(48-26(5)42)22-31(24(2)3)41(7)34(44)18-17-32(43)30-16-12-13-19-40(30)6;1-19(2)25(34(8)30(38)41-31(5,6)7)17-26(40-21(4)35)28-33-24(18-42-28)27(36)32-23(15-20(3)29(37)39-9)16-22-13-11-10-12-14-22;1-8-27(35)33(7)25(19(3)4)17-26(39-21(6)34)29-32-24(18-40-29)28(36)31-23(15-20(5)30(37)38-9-2)16-22-13-11-10-12-14-22;1-8-5-3-2-4-6(8)7(9)10;1-2-3(4)5;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h9-11,14-15,23-25,28,30-31,33H,8,12-13,16-22H2,1-7H3,(H,38,45);10-14,18-20,23,25-26H,15-17H2,1-9H3,(H,32,36);10-14,18-20,23,25-26H,8-9,15-17H2,1-7H3,(H,31,36);6H,2-5H2,1H3,(H,9,10);2H2,1H3;1H4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/t25-,28+,30+,31+,33+;2*20-,23+,25+,26+;6-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m0001........................................................................................../s1
InChIKeyUXOVVWIIDKOCLC-GQEOHNDCSA-N
XLogP18.00
TPSA431.85 Ų
H-Bond Donors4
H-Bond Acceptors30
Rotatable Bonds48
Heavy Atoms235
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 50016097.16
LogP ≤ 518.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1030

Analyze ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl(propanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;methane;methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;(2R)-1-methylpiperidine-2-carboxylic acid;propanoyl fluoride;terbium with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 156516326
methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclohexyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 158689019
methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclobutyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 122521615
methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[1-[[(2R)-1-methylpiperidine-2-carbonyl]amino]cyclobutanecarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 122521613
ethyl (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate
CID 158585217
ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 155805538
methyl 4-[[2-[1-acetyloxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 58391082
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid;2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 157452068
methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 122521419
methyl 4-[[2-[1-acetyloxy-3-[(2-cyclopentyl-2-oxoacetyl)-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 142601628
(2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]pentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoic acid;(2S)-2,3-dimethylbutanoyl fluoride;methyl (2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-3-[2,3-dimethylbutanoyl(methyl)amino]-4-methylpentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate;methyl (2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]pentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate;methyl (2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate;(2R)-1-methylpiperidine-2-carboxylic acid;terbium
CID 161354534
[(1R,3R)-1-[4-[[(2R,4S)-5-hydroxy-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]pentyl] acetate
CID 158886763

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl(propanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;methane;methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;(2R)-1-methylpiperidine-2-carboxylic acid;propanoyl fluoride;terbium?
The IUPAC name of ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl(propanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;methane;methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;(2R)-1-methylpiperidine-2-carboxylic acid;propanoyl fluoride;terbium (CID 161221604) is ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl(propanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;methane;methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;(2R)-1-methylpiperidine-2-carboxylic acid;propanoyl fluoride;terbium.
What is the SMILES notation for ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl(propanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;methane;methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;(2R)-1-methylpiperidine-2-carboxylic acid;propanoyl fluoride;terbium?
The canonical SMILES for ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl(propanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;methane;methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;(2R)-1-methylpiperidine-2-carboxylic acid;propanoyl fluoride;terbium is C.CCC(=O)F.CCOC(=O)[C@@H](C)C[C@H](Cc1ccccc1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)CC)OC(C)=O)n1.CCOC(=O)[C@@H](C)C[C@H](Cc1ccccc1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)CCC(=O)[C@H]2CCCCN2C)OC(C)=O)n1.CN1CCCC[C@@H]1C(=O)O.COC(=O)[C@@H](C)C[C@H](Cc1ccccc1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)OC(C)(C)C)OC(C)=O)n1.[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].[Tb].
What is the InChIKey of ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl(propanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;methane;methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;(2R)-1-methylpiperidine-2-carboxylic acid;propanoyl fluoride;terbium?
The InChIKey is UXOVVWIIDKOCLC-GQEOHNDCSA-N. The full InChI is InChI=1S/C37H54N4O7S.C31H45N3O7S.C30H43N3O6S.C7H13NO2.C3H5FO.CH4.88Tb/c1-8-47-37(46)25(4)20-28(21-27-14-10-9-11-15-27)38-35(45)29-23-49-36(39-29)33(48-26(5)42)22-31(24(2)3)41(7)34(44)18-17-32(43)30-16-12-13-19-40(30)6;1-19(2)25(34(8)30(38)41-31(5,6)7)17-26(40-21(4)35)28-33-24(18-42-28)27(36)32-23(15-20(3)29(37)39-9)16-22-13-11-10-12-14-22;1-8-27(35)33(7)25(19(3)4)17-26(39-21(6)34)29-32-24(18-40-29)28(36)31-23(15-20(5)30(37)38-9-2)16-22-13-11-10-12-14-22;1-8-5-3-2-4-6(8)7(9)10;1-2-3(4)5;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h9-11,14-15,23-25,28,30-31,33H,8,12-13,16-22H2,1-7H3,(H,38,45);10-14,18-20,23,25-26H,15-17H2,1-9H3,(H,32,36);10-14,18-20,23,25-26H,8-9,15-17H2,1-7H3,(H,31,36);6H,2-5H2,1H3,(H,9,10);2H2,1H3;1H4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/t25-,28+,30+,31+,33+;2*20-,23+,25+,26+;6-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m0001........................................................................................../s1.
What are the key properties of ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl(propanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;methane;methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;(2R)-1-methylpiperidine-2-carboxylic acid;propanoyl fluoride;terbium?
ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl(propanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;methane;methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;(2R)-1-methylpiperidine-2-carboxylic acid;propanoyl fluoride;terbium has a molecular weight of 16097.16 g/mol, XLogP of 18.00, 48 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl(propanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;methane;methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;(2R)-1-methylpiperidine-2-carboxylic acid;propanoyl fluoride;terbium is sourced from PubChem (CID 161221604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).