tert-butyl 2-[2-(2-aminoethoxy)ethoxy]acetate;tert-butyl 2-[2-[4-[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]-4-oxobutoxy]ethoxy]acetate;4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-ene-1-carboxylic acid;(2S,4R)-1-[(2S)-2-[[2-[2-[4-[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]-4-oxobutoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C198H257Cl3N14O36S10 — CID 165084199

IUPACtert-butyl 2-[2-(2-aminoethoxy)ethoxy]acetate;tert-butyl 2-[2-[4-[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]-4-oxobutoxy]ethoxy]acetate;4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-ene-1-carboxylic acid;(2S,4R)-1-[(2S)-2-[[2-[2-[4-[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]-4-oxobutoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)OC(=O)COCCOCCCC(=O)C1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)CS(=O)(=O)c4ccc(C[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(C)(=O)=O)c4)cc3)CC2)C1.CC(C)(C)OC(=O)COCCOCCN.CC1(C(=O)O)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)CS(=O)(=O)c4ccc(C[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(C)(=O)=O)c4)cc3)CC2)C1.Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCCC(=O)C2(C)CCC(c3ccc(Cl)cc3)=C(CN3CCN(c4ccc(C(=O)CS(=O)(=O)c5ccc(C[C@H](CCN6CCOCC6)CSc6ccccc6)c(S(C)(=O)=O)c5)cc4)CC3)C2)C(C)(C)C)cc1
InChIInChI=1S/C79H100ClN7O13S4.C60H78ClN3O11S3.C49H58ClN3O8S3.C10H21NO4/c1-54(57-15-17-60(18-16-57)74-55(2)81-53-102-74)82-76(92)69-45-65(88)49-87(69)77(93)75(78(3,4)5)83-73(91)50-100-43-42-98-39-11-14-72(90)79(6)31-29-68(58-19-24-63(80)25-20-58)62(47-79)48-85-33-35-86(36-34-85)64-26-21-59(22-27-64)70(89)52-104(96,97)67-28-23-61(71(46-67)103(7,94)95)44-56(30-32-84-37-40-99-41-38-84)51-101-66-12-9-8-10-13-66;1-59(2,3)75-58(67)42-74-37-36-72-33-9-12-57(66)60(4)25-23-54(46-13-18-50(61)19-14-46)49(40-60)41-63-27-29-64(30-28-63)51-20-15-47(16-21-51)55(65)44-78(70,71)53-22-17-48(56(39-53)77(5,68)69)38-45(24-26-62-31-34-73-35-32-62)43-76-52-10-7-6-8-11-52;1-49(48(55)56)20-18-45(37-8-13-41(50)14-9-37)40(32-49)33-52-22-24-53(25-23-52)42-15-10-38(11-16-42)46(54)35-64(59,60)44-17-12-39(47(31-44)63(2,57)58)30-36(19-21-51-26-28-61-29-27-51)34-62-43-6-4-3-5-7-43;1-10(2,3)15-9(12)8-14-7-6-13-5-4-11/h8-10,12-13,15-28,46,53-54,56,65,69,75,88H,11,14,29-45,47-52H2,1-7H3,(H,82,92)(H,83,91);6-8,10-11,13-22,39,45H,9,12,23-38,40-44H2,1-5H3;3-17,31,36H,18-30,32-35H2,1-2H3,(H,55,56);4-8,11H2,1-3H3/t54-,56-,65+,69-,75+,79?;45-,60?;36-,49?;/m000./s1
InChIKeyVPPCLIAQIAEKLK-REWFNSQRSA-N
MW3836.32 g/mol
LogP28.83
Rot. Bonds85

About tert-butyl 2-[2-(2-aminoethoxy)ethoxy]acetate;tert-butyl 2-[2-[4-[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]-4-oxobutoxy]ethoxy]acetate;4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-ene-1-carboxylic acid;(2S,4R)-1-[(2S)-2-[[2-[2-[4-[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]-4-oxobutoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

tert-butyl 2-[2-(2-aminoethoxy)ethoxy]acetate;tert-butyl 2-[2-[4-[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]-4-oxobutoxy]ethoxy]acetate;4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-ene-1-carboxylic acid;(2S,4R)-1-[(2S)-2-[[2-[2-[4-[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]-4-oxobutoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 165084199) has the molecular formula C198H257Cl3N14O36S10 and a molecular weight of 3836.32 g/mol. Its IUPAC name is tert-butyl 2-[2-(2-aminoethoxy)ethoxy]acetate;tert-butyl 2-[2-[4-[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]-4-oxobutoxy]ethoxy]acetate;4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-ene-1-carboxylic acid;(2S,4R)-1-[(2S)-2-[[2-[2-[4-[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]-4-oxobutoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Nametert-butyl 2-[2-(2-aminoethoxy)ethoxy]acetate;tert-butyl 2-[2-[4-[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]-4-oxobutoxy]ethoxy]acetate;4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-ene-1-carboxylic acid;(2S,4R)-1-[(2S)-2-[[2-[2-[4-[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]-4-oxobutoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID165084199
Molecular FormulaC198H257Cl3N14O36S10
Molecular Weight3836.32 g/mol
Exact Mass3831.50
IUPAC Nametert-butyl 2-[2-(2-aminoethoxy)ethoxy]acetate;tert-butyl 2-[2-[4-[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]-4-oxobutoxy]ethoxy]acetate;4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-ene-1-carboxylic acid;(2S,4R)-1-[(2S)-2-[[2-[2-[4-[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]-4-oxobutoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)OC(=O)COCCOCCCC(=O)C1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)CS(=O)(=O)c4ccc(C[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(C)(=O)=O)c4)cc3)CC2)C1.CC(C)(C)OC(=O)COCCOCCN.CC1(C(=O)O)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)CS(=O)(=O)c4ccc(C[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(C)(=O)=O)c4)cc3)CC2)C1.Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCCC(=O)C2(C)CCC(c3ccc(Cl)cc3)=C(CN3CCN(c4ccc(C(=O)CS(=O)(=O)c5ccc(C[C@H](CCN6CCOCC6)CSc6ccccc6)c(S(C)(=O)=O)c5)cc4)CC3)C2)C(C)(C)C)cc1
InChIInChI=1S/C79H100ClN7O13S4.C60H78ClN3O11S3.C49H58ClN3O8S3.C10H21NO4/c1-54(57-15-17-60(18-16-57)74-55(2)81-53-102-74)82-76(92)69-45-65(88)49-87(69)77(93)75(78(3,4)5)83-73(91)50-100-43-42-98-39-11-14-72(90)79(6)31-29-68(58-19-24-63(80)25-20-58)62(47-79)48-85-33-35-86(36-34-85)64-26-21-59(22-27-64)70(89)52-104(96,97)67-28-23-61(71(46-67)103(7,94)95)44-56(30-32-84-37-40-99-41-38-84)51-101-66-12-9-8-10-13-66;1-59(2,3)75-58(67)42-74-37-36-72-33-9-12-57(66)60(4)25-23-54(46-13-18-50(61)19-14-46)49(40-60)41-63-27-29-64(30-28-63)51-20-15-47(16-21-51)55(65)44-78(70,71)53-22-17-48(56(39-53)77(5,68)69)38-45(24-26-62-31-34-73-35-32-62)43-76-52-10-7-6-8-11-52;1-49(48(55)56)20-18-45(37-8-13-41(50)14-9-37)40(32-49)33-52-22-24-53(25-23-52)42-15-10-38(11-16-42)46(54)35-64(59,60)44-17-12-39(47(31-44)63(2,57)58)30-36(19-21-51-26-28-61-29-27-51)34-62-43-6-4-3-5-7-43;1-10(2,3)15-9(12)8-14-7-6-13-5-4-11/h8-10,12-13,15-28,46,53-54,56,65,69,75,88H,11,14,29-45,47-52H2,1-7H3,(H,82,92)(H,83,91);6-8,10-11,13-22,39,45H,9,12,23-38,40-44H2,1-5H3;3-17,31,36H,18-30,32-35H2,1-2H3,(H,55,56);4-8,11H2,1-3H3/t54-,56-,65+,69-,75+,79?;45-,60?;36-,49?;/m000./s1
InChIKeyVPPCLIAQIAEKLK-REWFNSQRSA-N
XLogP28.83
TPSA629.97 Ų
H-Bond Donors5
H-Bond Acceptors50
Rotatable Bonds85
Heavy Atoms261
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003836.32
LogP ≤ 528.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[2-(2-aminoethoxy)ethoxy]acetate;tert-butyl 2-[2-[4-[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]-4-oxobutoxy]ethoxy]acetate;4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-ene-1-carboxylic acid;(2S,4R)-1-[(2S)-2-[[2-[2-[4-[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]-4-oxobutoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S,4R)-1-[(2S)-2-[7-[4-[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-ene-1-carbonyl]piperazin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 165002228
(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[2-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 155047628
(2S,4R)-1-[(2S)-2-[3-[2-[2-[4-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperazin-1-yl]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 162676821
(2S,4R)-1-[(2S)-2-[9-[4-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(3R)-1-morpholin-4-yl-5-phenylsulfanylpentan-3-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]piperazin-1-yl]nonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 167092948
(2S,4R)-1-[(2S)-2-[7-[4-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperazin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 139331571
(2S,4R)-1-[(2S)-2-[[12-[7-(4-chlorophenyl)-6-[[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]-2-azaspiro[3.5]non-6-en-2-yl]-12-oxododecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 178102170
(2S,4R)-1-[(2S)-2-[[8-[(1S,4S)-5-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 155047556
N-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]-N'-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]decanediamide;2,2,2-trifluoroacetic acid
CID 171324773
N-[2-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl-methylamino]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide
CID 162390785
1-[(2S)-2-[[5-[2-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-oxopentanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 175865515
(2S,4R)-1-[(2S)-2-[[5-[(3aR,6aS)-2-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-oxopentanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 167494957
(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[4-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 139331501

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(2-aminoethoxy)ethoxy]acetate;tert-butyl 2-[2-[4-[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]-4-oxobutoxy]ethoxy]acetate;4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-ene-1-carboxylic acid;(2S,4R)-1-[(2S)-2-[[2-[2-[4-[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]-4-oxobutoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of tert-butyl 2-[2-(2-aminoethoxy)ethoxy]acetate;tert-butyl 2-[2-[4-[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]-4-oxobutoxy]ethoxy]acetate;4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-ene-1-carboxylic acid;(2S,4R)-1-[(2S)-2-[[2-[2-[4-[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]-4-oxobutoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 165084199) is tert-butyl 2-[2-(2-aminoethoxy)ethoxy]acetate;tert-butyl 2-[2-[4-[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]-4-oxobutoxy]ethoxy]acetate;4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-ene-1-carboxylic acid;(2S,4R)-1-[(2S)-2-[[2-[2-[4-[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]-4-oxobutoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for tert-butyl 2-[2-(2-aminoethoxy)ethoxy]acetate;tert-butyl 2-[2-[4-[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]-4-oxobutoxy]ethoxy]acetate;4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-ene-1-carboxylic acid;(2S,4R)-1-[(2S)-2-[[2-[2-[4-[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]-4-oxobutoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for tert-butyl 2-[2-(2-aminoethoxy)ethoxy]acetate;tert-butyl 2-[2-[4-[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]-4-oxobutoxy]ethoxy]acetate;4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-ene-1-carboxylic acid;(2S,4R)-1-[(2S)-2-[[2-[2-[4-[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]-4-oxobutoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is CC(C)(C)OC(=O)COCCOCCCC(=O)C1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)CS(=O)(=O)c4ccc(C[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(C)(=O)=O)c4)cc3)CC2)C1.CC(C)(C)OC(=O)COCCOCCN.CC1(C(=O)O)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)CS(=O)(=O)c4ccc(C[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(C)(=O)=O)c4)cc3)CC2)C1.Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCCC(=O)C2(C)CCC(c3ccc(Cl)cc3)=C(CN3CCN(c4ccc(C(=O)CS(=O)(=O)c5ccc(C[C@H](CCN6CCOCC6)CSc6ccccc6)c(S(C)(=O)=O)c5)cc4)CC3)C2)C(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[2-(2-aminoethoxy)ethoxy]acetate;tert-butyl 2-[2-[4-[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]-4-oxobutoxy]ethoxy]acetate;4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-ene-1-carboxylic acid;(2S,4R)-1-[(2S)-2-[[2-[2-[4-[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]-4-oxobutoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is VPPCLIAQIAEKLK-REWFNSQRSA-N. The full InChI is InChI=1S/C79H100ClN7O13S4.C60H78ClN3O11S3.C49H58ClN3O8S3.C10H21NO4/c1-54(57-15-17-60(18-16-57)74-55(2)81-53-102-74)82-76(92)69-45-65(88)49-87(69)77(93)75(78(3,4)5)83-73(91)50-100-43-42-98-39-11-14-72(90)79(6)31-29-68(58-19-24-63(80)25-20-58)62(47-79)48-85-33-35-86(36-34-85)64-26-21-59(22-27-64)70(89)52-104(96,97)67-28-23-61(71(46-67)103(7,94)95)44-56(30-32-84-37-40-99-41-38-84)51-101-66-12-9-8-10-13-66;1-59(2,3)75-58(67)42-74-37-36-72-33-9-12-57(66)60(4)25-23-54(46-13-18-50(61)19-14-46)49(40-60)41-63-27-29-64(30-28-63)51-20-15-47(16-21-51)55(65)44-78(70,71)53-22-17-48(56(39-53)77(5,68)69)38-45(24-26-62-31-34-73-35-32-62)43-76-52-10-7-6-8-11-52;1-49(48(55)56)20-18-45(37-8-13-41(50)14-9-37)40(32-49)33-52-22-24-53(25-23-52)42-15-10-38(11-16-42)46(54)35-64(59,60)44-17-12-39(47(31-44)63(2,57)58)30-36(19-21-51-26-28-61-29-27-51)34-62-43-6-4-3-5-7-43;1-10(2,3)15-9(12)8-14-7-6-13-5-4-11/h8-10,12-13,15-28,46,53-54,56,65,69,75,88H,11,14,29-45,47-52H2,1-7H3,(H,82,92)(H,83,91);6-8,10-11,13-22,39,45H,9,12,23-38,40-44H2,1-5H3;3-17,31,36H,18-30,32-35H2,1-2H3,(H,55,56);4-8,11H2,1-3H3/t54-,56-,65+,69-,75+,79?;45-,60?;36-,49?;/m000./s1.
What are the key properties of tert-butyl 2-[2-(2-aminoethoxy)ethoxy]acetate;tert-butyl 2-[2-[4-[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]-4-oxobutoxy]ethoxy]acetate;4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-ene-1-carboxylic acid;(2S,4R)-1-[(2S)-2-[[2-[2-[4-[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]-4-oxobutoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
tert-butyl 2-[2-(2-aminoethoxy)ethoxy]acetate;tert-butyl 2-[2-[4-[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]-4-oxobutoxy]ethoxy]acetate;4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-ene-1-carboxylic acid;(2S,4R)-1-[(2S)-2-[[2-[2-[4-[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]-4-oxobutoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 3836.32 g/mol, XLogP of 28.83, 85 rotatable bonds, 5 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(2-aminoethoxy)ethoxy]acetate;tert-butyl 2-[2-[4-[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]-4-oxobutoxy]ethoxy]acetate;4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-ene-1-carboxylic acid;(2S,4R)-1-[(2S)-2-[[2-[2-[4-[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]-4-oxobutoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165084199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).