(2S)-2-[(2-benzyl-3-tert-butylsulfanylpropanoyl)amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide;(2S)-2-[(2-benzyl-3-tert-butylsulfinylpropanoyl)amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide;(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide;(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhex-5-yn-2-yl]pent-4-ynamide;(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-(3-chlorophenyl)propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]pent-4-ynamide;(2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]-2-(3-phenylsulfanylpropanoylamino)pent-4-ynamide

C187H265ClN12O31S6 — CID 159063655

IUPAC(2S)-2-[(2-benzyl-3-tert-butylsulfanylpropanoyl)amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide;(2S)-2-[(2-benzyl-3-tert-butylsulfinylpropanoyl)amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide;(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide;(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhex-5-yn-2-yl]pent-4-ynamide;(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-(3-chlorophenyl)propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]pent-4-ynamide;(2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]-2-(3-phenylsulfanylpropanoylamino)pent-4-ynamide
SMILESC#CCC[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC#C)NC(=O)[C@H](Cc1cccc(Cl)c1)CS(=O)(=O)C(C)(C)C.C#CC[C@H](NC(=O)C(CSC(C)(C)C)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC#C.C#CC[C@H](NC(=O)C(Cc1ccccc1)CS(=O)C(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC#C.C#CC[C@H](NC(=O)CCSc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC#C.C#CC[C@H](NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C#C.C#CC[C@H](NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC#C
InChIInChI=1S/C33H47ClN2O6S.C32H46N2O6S.C32H46N2O5S.C32H46N2O4S.C31H44N2O6S.C27H36N2O4S/c1-6-8-18-29(37)30(38)28(21-23-14-10-9-11-15-23)36-32(40)27(13-7-2)35-31(39)25(22-43(41,42)33(3,4)5)19-24-16-12-17-26(34)20-24;1-6-14-26(31(38)34-27(29(36)28(35)15-7-2)21-24-18-12-9-13-19-24)33-30(37)25(20-23-16-10-8-11-17-23)22-41(39,40)32(3,4)5;1-6-14-26(31(38)34-27(29(36)28(35)15-7-2)21-24-18-12-9-13-19-24)33-30(37)25(22-40(39)32(3,4)5)20-23-16-10-8-11-17-23;1-6-14-26(33-30(37)25(22-39-32(3,4)5)20-23-16-10-8-11-17-23)31(38)34-27(29(36)28(35)15-7-2)21-24-18-12-9-13-19-24;1-6-14-25(30(37)33-26(28(35)27(34)7-2)20-23-17-12-9-13-18-23)32-29(36)24(19-22-15-10-8-11-16-22)21-40(38,39)31(3,4)5;1-3-11-22(28-25(31)17-18-34-21-15-9-6-10-16-21)27(33)29-23(26(32)24(30)12-4-2)19-20-13-7-5-8-14-20/h1-2,12,16-17,20,23,25,27-30,37-38H,8-11,13-15,18-19,21-22H2,3-5H3,(H,35,39)(H,36,40);1-2,8,10-11,16-17,24-29,35-36H,9,12-15,18-22H2,3-5H3,(H,33,37)(H,34,38);1-2,8,10-11,16-17,24-29,35-36H,9,12-15,18-22H2,3-5H3,(H,33,37)(H,34,38);1-2,8,10-11,16-17,24-29,35-36H,9,12-15,18-22H2,3-5H3,(H,33,37)(H,34,38);1-2,8,10-11,15-16,23-28,34-35H,9,12-14,17-21H2,3-5H3,(H,32,36)(H,33,37);1-2,6,9-10,15-16,20,22-24,26,30,32H,5,7-8,11-14,17-19H2,(H,28,31)(H,29,33)/t25-,27+,28+,29+,30-;25-,26+,27+,28+,29-;25?,26-,27-,28-,29+,40?;25?,26-,27-,28-,29+;24-,25+,26+,27+,28-;22-,23-,24-,26+/m110010/s1
InChIKeyJYTZCCJNGWUKPH-URJAXGDASA-N
MW3405.08 g/mol
LogP19.02
Rot. Bonds83

About (2S)-2-[(2-benzyl-3-tert-butylsulfanylpropanoyl)amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide;(2S)-2-[(2-benzyl-3-tert-butylsulfinylpropanoyl)amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide;(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide;(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhex-5-yn-2-yl]pent-4-ynamide;(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-(3-chlorophenyl)propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]pent-4-ynamide;(2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]-2-(3-phenylsulfanylpropanoylamino)pent-4-ynamide

(2S)-2-[(2-benzyl-3-tert-butylsulfanylpropanoyl)amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide;(2S)-2-[(2-benzyl-3-tert-butylsulfinylpropanoyl)amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide;(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide;(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhex-5-yn-2-yl]pent-4-ynamide;(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-(3-chlorophenyl)propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]pent-4-ynamide;(2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]-2-(3-phenylsulfanylpropanoylamino)pent-4-ynamide (PubChem CID 159063655) has the molecular formula C187H265ClN12O31S6 and a molecular weight of 3405.08 g/mol. Its IUPAC name is (2S)-2-[(2-benzyl-3-tert-butylsulfanylpropanoyl)amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide;(2S)-2-[(2-benzyl-3-tert-butylsulfinylpropanoyl)amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide;(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide;(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhex-5-yn-2-yl]pent-4-ynamide;(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-(3-chlorophenyl)propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]pent-4-ynamide;(2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]-2-(3-phenylsulfanylpropanoylamino)pent-4-ynamide.

Molecular Properties

Compound Name(2S)-2-[(2-benzyl-3-tert-butylsulfanylpropanoyl)amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide;(2S)-2-[(2-benzyl-3-tert-butylsulfinylpropanoyl)amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide;(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide;(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhex-5-yn-2-yl]pent-4-ynamide;(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-(3-chlorophenyl)propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]pent-4-ynamide;(2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]-2-(3-phenylsulfanylpropanoylamino)pent-4-ynamide
PubChem CID159063655
Molecular FormulaC187H265ClN12O31S6
Molecular Weight3405.08 g/mol
Exact Mass3401.75
IUPAC Name(2S)-2-[(2-benzyl-3-tert-butylsulfanylpropanoyl)amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide;(2S)-2-[(2-benzyl-3-tert-butylsulfinylpropanoyl)amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide;(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide;(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhex-5-yn-2-yl]pent-4-ynamide;(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-(3-chlorophenyl)propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]pent-4-ynamide;(2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]-2-(3-phenylsulfanylpropanoylamino)pent-4-ynamide
SMILESC#CCC[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC#C)NC(=O)[C@H](Cc1cccc(Cl)c1)CS(=O)(=O)C(C)(C)C.C#CC[C@H](NC(=O)C(CSC(C)(C)C)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC#C.C#CC[C@H](NC(=O)C(Cc1ccccc1)CS(=O)C(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC#C.C#CC[C@H](NC(=O)CCSc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC#C.C#CC[C@H](NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C#C.C#CC[C@H](NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC#C
InChIInChI=1S/C33H47ClN2O6S.C32H46N2O6S.C32H46N2O5S.C32H46N2O4S.C31H44N2O6S.C27H36N2O4S/c1-6-8-18-29(37)30(38)28(21-23-14-10-9-11-15-23)36-32(40)27(13-7-2)35-31(39)25(22-43(41,42)33(3,4)5)19-24-16-12-17-26(34)20-24;1-6-14-26(31(38)34-27(29(36)28(35)15-7-2)21-24-18-12-9-13-19-24)33-30(37)25(20-23-16-10-8-11-17-23)22-41(39,40)32(3,4)5;1-6-14-26(31(38)34-27(29(36)28(35)15-7-2)21-24-18-12-9-13-19-24)33-30(37)25(22-40(39)32(3,4)5)20-23-16-10-8-11-17-23;1-6-14-26(33-30(37)25(22-39-32(3,4)5)20-23-16-10-8-11-17-23)31(38)34-27(29(36)28(35)15-7-2)21-24-18-12-9-13-19-24;1-6-14-25(30(37)33-26(28(35)27(34)7-2)20-23-17-12-9-13-18-23)32-29(36)24(19-22-15-10-8-11-16-22)21-40(38,39)31(3,4)5;1-3-11-22(28-25(31)17-18-34-21-15-9-6-10-16-21)27(33)29-23(26(32)24(30)12-4-2)19-20-13-7-5-8-14-20/h1-2,12,16-17,20,23,25,27-30,37-38H,8-11,13-15,18-19,21-22H2,3-5H3,(H,35,39)(H,36,40);1-2,8,10-11,16-17,24-29,35-36H,9,12-15,18-22H2,3-5H3,(H,33,37)(H,34,38);1-2,8,10-11,16-17,24-29,35-36H,9,12-15,18-22H2,3-5H3,(H,33,37)(H,34,38);1-2,8,10-11,16-17,24-29,35-36H,9,12-15,18-22H2,3-5H3,(H,33,37)(H,34,38);1-2,8,10-11,15-16,23-28,34-35H,9,12-14,17-21H2,3-5H3,(H,32,36)(H,33,37);1-2,6,9-10,15-16,20,22-24,26,30,32H,5,7-8,11-14,17-19H2,(H,28,31)(H,29,33)/t25-,27+,28+,29+,30-;25-,26+,27+,28+,29-;25?,26-,27-,28-,29+,40?;25?,26-,27-,28-,29+;24-,25+,26+,27+,28-;22-,23-,24-,26+/m110010/s1
InChIKeyJYTZCCJNGWUKPH-URJAXGDASA-N
XLogP19.02
TPSA711.45 Ų
H-Bond Donors24
H-Bond Acceptors33
Rotatable Bonds83
Heavy Atoms237
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003405.08
LogP ≤ 519.02
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1033

Analyze (2S)-2-[(2-benzyl-3-tert-butylsulfanylpropanoyl)amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide;(2S)-2-[(2-benzyl-3-tert-butylsulfinylpropanoyl)amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide;(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide;(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhex-5-yn-2-yl]pent-4-ynamide;(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-(3-chlorophenyl)propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]pent-4-ynamide;(2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]-2-(3-phenylsulfanylpropanoylamino)pent-4-ynamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[2-benzyl-3-[2-[fluoromethyl(methyl)amino]ethyl-methylsulfamoyl]propanoyl]amino]-N-(1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl)pent-4-ynamide;difluoromethane
CID 158129296
(2S)-2-[[(2S)-2-benzyl-3-[2-(diethylamino)ethyl-methylsulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]pent-4-ynamide
CID 59118932
(2S)-2-[[2-benzyl-3-[2-(dimethylamino)ethylsulfonyl]propanoyl]amino]-N-[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]hex-5-ynamide
CID 59968521
(2S)-2-[[(2S)-2-benzyl-3-[2-(diethylamino)ethyl-methylsulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]pent-4-ynamide
CID 10129459
(2S)-2-[[(2S)-2-benzyl-3-[2-[benzyl(methyl)amino]ethyl-methylsulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide
CID 10175677
(2S)-2-[[(2R)-2-benzyl-3-[methyl-[2-(propylamino)ethyl]sulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]pent-4-ynamide
CID 135735602
(2S)-2-(benzenesulfonylmethyl)-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-phenylpropanamide;(2S)-2-benzyl-3-benzylsulfonyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]propanamide;(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfinylpropanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-en-2-yl]pent-4-ynamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-(2-methylpropylsulfonyl)propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-propan-2-ylsulfonylpropanamide
CID 159502296
(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide
CID 10153222
(2S)-2-[[2-benzyl-3-[2-[benzyl(ethyl)amino]ethylsulfonyl]propanoyl]amino]-N-[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]pent-4-ynamide
CID 59968519
(2S)-2-[[(2S)-2-benzyl-3-[2-(2,2,2-trifluoroethylamino)ethylsulfonyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]hex-5-ynamide
CID 162576401
(2S)-2-[[2-benzyl-3-[methyl-[2-(methylamino)ethyl]sulfamoyl]propanoyl]amino]-N-[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]pent-4-ynamide
CID 59932784
2-benzyl-N-[1-[(1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl)amino]-1-oxohex-5-yn-2-yl]-N'-methyl-N'-[2-(methylamino)ethyl]butanediamide
CID 22944254

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-benzyl-3-tert-butylsulfanylpropanoyl)amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide;(2S)-2-[(2-benzyl-3-tert-butylsulfinylpropanoyl)amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide;(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide;(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhex-5-yn-2-yl]pent-4-ynamide;(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-(3-chlorophenyl)propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]pent-4-ynamide;(2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]-2-(3-phenylsulfanylpropanoylamino)pent-4-ynamide?
The IUPAC name of (2S)-2-[(2-benzyl-3-tert-butylsulfanylpropanoyl)amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide;(2S)-2-[(2-benzyl-3-tert-butylsulfinylpropanoyl)amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide;(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide;(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhex-5-yn-2-yl]pent-4-ynamide;(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-(3-chlorophenyl)propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]pent-4-ynamide;(2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]-2-(3-phenylsulfanylpropanoylamino)pent-4-ynamide (CID 159063655) is (2S)-2-[(2-benzyl-3-tert-butylsulfanylpropanoyl)amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide;(2S)-2-[(2-benzyl-3-tert-butylsulfinylpropanoyl)amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide;(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide;(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhex-5-yn-2-yl]pent-4-ynamide;(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-(3-chlorophenyl)propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]pent-4-ynamide;(2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]-2-(3-phenylsulfanylpropanoylamino)pent-4-ynamide.
What is the SMILES notation for (2S)-2-[(2-benzyl-3-tert-butylsulfanylpropanoyl)amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide;(2S)-2-[(2-benzyl-3-tert-butylsulfinylpropanoyl)amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide;(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide;(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhex-5-yn-2-yl]pent-4-ynamide;(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-(3-chlorophenyl)propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]pent-4-ynamide;(2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]-2-(3-phenylsulfanylpropanoylamino)pent-4-ynamide?
The canonical SMILES for (2S)-2-[(2-benzyl-3-tert-butylsulfanylpropanoyl)amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide;(2S)-2-[(2-benzyl-3-tert-butylsulfinylpropanoyl)amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide;(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide;(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhex-5-yn-2-yl]pent-4-ynamide;(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-(3-chlorophenyl)propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]pent-4-ynamide;(2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]-2-(3-phenylsulfanylpropanoylamino)pent-4-ynamide is C#CCC[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC#C)NC(=O)[C@H](Cc1cccc(Cl)c1)CS(=O)(=O)C(C)(C)C.C#CC[C@H](NC(=O)C(CSC(C)(C)C)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC#C.C#CC[C@H](NC(=O)C(Cc1ccccc1)CS(=O)C(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC#C.C#CC[C@H](NC(=O)CCSc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC#C.C#CC[C@H](NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C#C.C#CC[C@H](NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC#C.
What is the InChIKey of (2S)-2-[(2-benzyl-3-tert-butylsulfanylpropanoyl)amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide;(2S)-2-[(2-benzyl-3-tert-butylsulfinylpropanoyl)amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide;(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide;(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhex-5-yn-2-yl]pent-4-ynamide;(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-(3-chlorophenyl)propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]pent-4-ynamide;(2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]-2-(3-phenylsulfanylpropanoylamino)pent-4-ynamide?
The InChIKey is JYTZCCJNGWUKPH-URJAXGDASA-N. The full InChI is InChI=1S/C33H47ClN2O6S.C32H46N2O6S.C32H46N2O5S.C32H46N2O4S.C31H44N2O6S.C27H36N2O4S/c1-6-8-18-29(37)30(38)28(21-23-14-10-9-11-15-23)36-32(40)27(13-7-2)35-31(39)25(22-43(41,42)33(3,4)5)19-24-16-12-17-26(34)20-24;1-6-14-26(31(38)34-27(29(36)28(35)15-7-2)21-24-18-12-9-13-19-24)33-30(37)25(20-23-16-10-8-11-17-23)22-41(39,40)32(3,4)5;1-6-14-26(31(38)34-27(29(36)28(35)15-7-2)21-24-18-12-9-13-19-24)33-30(37)25(22-40(39)32(3,4)5)20-23-16-10-8-11-17-23;1-6-14-26(33-30(37)25(22-39-32(3,4)5)20-23-16-10-8-11-17-23)31(38)34-27(29(36)28(35)15-7-2)21-24-18-12-9-13-19-24;1-6-14-25(30(37)33-26(28(35)27(34)7-2)20-23-17-12-9-13-18-23)32-29(36)24(19-22-15-10-8-11-16-22)21-40(38,39)31(3,4)5;1-3-11-22(28-25(31)17-18-34-21-15-9-6-10-16-21)27(33)29-23(26(32)24(30)12-4-2)19-20-13-7-5-8-14-20/h1-2,12,16-17,20,23,25,27-30,37-38H,8-11,13-15,18-19,21-22H2,3-5H3,(H,35,39)(H,36,40);1-2,8,10-11,16-17,24-29,35-36H,9,12-15,18-22H2,3-5H3,(H,33,37)(H,34,38);1-2,8,10-11,16-17,24-29,35-36H,9,12-15,18-22H2,3-5H3,(H,33,37)(H,34,38);1-2,8,10-11,16-17,24-29,35-36H,9,12-15,18-22H2,3-5H3,(H,33,37)(H,34,38);1-2,8,10-11,15-16,23-28,34-35H,9,12-14,17-21H2,3-5H3,(H,32,36)(H,33,37);1-2,6,9-10,15-16,20,22-24,26,30,32H,5,7-8,11-14,17-19H2,(H,28,31)(H,29,33)/t25-,27+,28+,29+,30-;25-,26+,27+,28+,29-;25?,26-,27-,28-,29+,40?;25?,26-,27-,28-,29+;24-,25+,26+,27+,28-;22-,23-,24-,26+/m110010/s1.
What are the key properties of (2S)-2-[(2-benzyl-3-tert-butylsulfanylpropanoyl)amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide;(2S)-2-[(2-benzyl-3-tert-butylsulfinylpropanoyl)amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide;(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide;(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhex-5-yn-2-yl]pent-4-ynamide;(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-(3-chlorophenyl)propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]pent-4-ynamide;(2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]-2-(3-phenylsulfanylpropanoylamino)pent-4-ynamide?
(2S)-2-[(2-benzyl-3-tert-butylsulfanylpropanoyl)amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide;(2S)-2-[(2-benzyl-3-tert-butylsulfinylpropanoyl)amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide;(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide;(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhex-5-yn-2-yl]pent-4-ynamide;(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-(3-chlorophenyl)propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]pent-4-ynamide;(2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]-2-(3-phenylsulfanylpropanoylamino)pent-4-ynamide has a molecular weight of 3405.08 g/mol, XLogP of 19.02, 83 rotatable bonds, 24 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-benzyl-3-tert-butylsulfanylpropanoyl)amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide;(2S)-2-[(2-benzyl-3-tert-butylsulfinylpropanoyl)amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide;(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]pent-4-ynamide;(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhex-5-yn-2-yl]pent-4-ynamide;(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-(3-chlorophenyl)propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]pent-4-ynamide;(2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]-2-(3-phenylsulfanylpropanoylamino)pent-4-ynamide is sourced from PubChem (CID 159063655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).