(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(2-chloro-6-methylphenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3,5-dimethoxyphenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3-fluorophenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(4-fluorophenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(4-methoxyphenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,4,6-trichlorophenoxy)pentanoic acid

C193H221Cl4F7N14O59 — CID 158403600

IUPAC(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(2-chloro-6-methylphenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3,5-dimethoxyphenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3-fluorophenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(4-fluorophenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(4-methoxyphenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,4,6-trichlorophenoxy)pentanoic acid
SMILESCOc1cc(OC)cc(OCC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)Cc2cc(C(C)=O)ccc2OC)C(C)C)c1.COc1ccc(C(C)=O)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(C)cccc1Cl)C(C)C.COc1ccc(C(C)=O)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(Cl)cc(Cl)cc1Cl)C(C)C.COc1ccc(C(C)=O)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)c(F)c(F)c1F)C(C)C.COc1ccc(C(C)=O)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc1ccc(F)cc1)C(C)C.COc1ccc(C(C)=O)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc1cccc(F)c1)C(C)C.COc1ccc(OCC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)Cc2cc(C(C)=O)ccc2OC)C(C)C)cc1
InChIInChI=1S/C29H36N2O10.C28H33ClN2O8.C28H34N2O9.C27H29Cl3N2O8.C27H27F5N2O8.2C27H31FN2O8/c1-16(2)28(31-26(34)10-19-9-18(17(3)32)7-8-25(19)40-6)29(37)30-23(14-27(35)36)24(33)15-41-22-12-20(38-4)11-21(13-22)39-5;1-15(2)26(31-24(34)12-19-11-18(17(4)32)9-10-23(19)38-5)28(37)30-21(13-25(35)36)22(33)14-39-27-16(3)7-6-8-20(27)29;1-16(2)27(30-25(33)13-19-12-18(17(3)31)6-11-24(19)38-5)28(36)29-22(14-26(34)35)23(32)15-39-21-9-7-20(37-4)8-10-21;1-13(2)25(32-23(35)8-16-7-15(14(3)33)5-6-22(16)39-4)27(38)31-20(11-24(36)37)21(34)12-40-26-18(29)9-17(28)10-19(26)30;1-11(2)25(34-18(37)8-14-7-13(12(3)35)5-6-17(14)41-4)27(40)33-15(9-19(38)39)16(36)10-42-26-23(31)21(29)20(28)22(30)24(26)32;1-15(2)26(30-24(33)12-18-11-17(16(3)31)5-10-23(18)37-4)27(36)29-21(13-25(34)35)22(32)14-38-20-8-6-19(28)7-9-20;1-15(2)26(30-24(33)11-18-10-17(16(3)31)8-9-23(18)37-4)27(36)29-21(13-25(34)35)22(32)14-38-20-7-5-6-19(28)12-20/h7-9,11-13,16,23,28H,10,14-15H2,1-6H3,(H,30,37)(H,31,34)(H,35,36);6-11,15,21,26H,12-14H2,1-5H3,(H,30,37)(H,31,34)(H,35,36);6-12,16,22,27H,13-15H2,1-5H3,(H,29,36)(H,30,33)(H,34,35);5-7,9-10,13,20,25H,8,11-12H2,1-4H3,(H,31,38)(H,32,35)(H,36,37);5-7,11,15,25H,8-10H2,1-4H3,(H,33,40)(H,34,37)(H,38,39);5-11,15,21,26H,12-14H2,1-4H3,(H,29,36)(H,30,33)(H,34,35);5-10,12,15,21,26H,11,13-14H2,1-4H3,(H,29,36)(H,30,33)(H,34,35)/t23-,28-;21-,26-;22-,27-;20-,25-;15-,25-;2*21-,26-/m0000000/s1
InChIKeyGYKDVAVZHRSWLH-USXKCACWSA-N
MW3955.73 g/mol
LogP19.24
Rot. Bonds101

About (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(2-chloro-6-methylphenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3,5-dimethoxyphenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3-fluorophenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(4-fluorophenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(4-methoxyphenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,4,6-trichlorophenoxy)pentanoic acid

(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(2-chloro-6-methylphenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3,5-dimethoxyphenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3-fluorophenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(4-fluorophenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(4-methoxyphenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,4,6-trichlorophenoxy)pentanoic acid (PubChem CID 158403600) has the molecular formula C193H221Cl4F7N14O59 and a molecular weight of 3955.73 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(2-chloro-6-methylphenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3,5-dimethoxyphenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3-fluorophenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(4-fluorophenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(4-methoxyphenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,4,6-trichlorophenoxy)pentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(2-chloro-6-methylphenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3,5-dimethoxyphenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3-fluorophenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(4-fluorophenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(4-methoxyphenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,4,6-trichlorophenoxy)pentanoic acid
PubChem CID158403600
Molecular FormulaC193H221Cl4F7N14O59
Molecular Weight3955.73 g/mol
Exact Mass3951.34
IUPAC Name(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(2-chloro-6-methylphenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3,5-dimethoxyphenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3-fluorophenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(4-fluorophenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(4-methoxyphenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,4,6-trichlorophenoxy)pentanoic acid
SMILESCOc1cc(OC)cc(OCC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)Cc2cc(C(C)=O)ccc2OC)C(C)C)c1.COc1ccc(C(C)=O)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(C)cccc1Cl)C(C)C.COc1ccc(C(C)=O)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(Cl)cc(Cl)cc1Cl)C(C)C.COc1ccc(C(C)=O)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)c(F)c(F)c1F)C(C)C.COc1ccc(C(C)=O)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc1ccc(F)cc1)C(C)C.COc1ccc(C(C)=O)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc1cccc(F)c1)C(C)C.COc1ccc(OCC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)Cc2cc(C(C)=O)ccc2OC)C(C)C)cc1
InChIInChI=1S/C29H36N2O10.C28H33ClN2O8.C28H34N2O9.C27H29Cl3N2O8.C27H27F5N2O8.2C27H31FN2O8/c1-16(2)28(31-26(34)10-19-9-18(17(3)32)7-8-25(19)40-6)29(37)30-23(14-27(35)36)24(33)15-41-22-12-20(38-4)11-21(13-22)39-5;1-15(2)26(31-24(34)12-19-11-18(17(4)32)9-10-23(19)38-5)28(37)30-21(13-25(35)36)22(33)14-39-27-16(3)7-6-8-20(27)29;1-16(2)27(30-25(33)13-19-12-18(17(3)31)6-11-24(19)38-5)28(36)29-22(14-26(34)35)23(32)15-39-21-9-7-20(37-4)8-10-21;1-13(2)25(32-23(35)8-16-7-15(14(3)33)5-6-22(16)39-4)27(38)31-20(11-24(36)37)21(34)12-40-26-18(29)9-17(28)10-19(26)30;1-11(2)25(34-18(37)8-14-7-13(12(3)35)5-6-17(14)41-4)27(40)33-15(9-19(38)39)16(36)10-42-26-23(31)21(29)20(28)22(30)24(26)32;1-15(2)26(30-24(33)12-18-11-17(16(3)31)5-10-23(18)37-4)27(36)29-21(13-25(34)35)22(32)14-38-20-8-6-19(28)7-9-20;1-15(2)26(30-24(33)11-18-10-17(16(3)31)8-9-23(18)37-4)27(36)29-21(13-25(34)35)22(32)14-38-20-7-5-6-19(28)12-20/h7-9,11-13,16,23,28H,10,14-15H2,1-6H3,(H,30,37)(H,31,34)(H,35,36);6-11,15,21,26H,12-14H2,1-5H3,(H,30,37)(H,31,34)(H,35,36);6-12,16,22,27H,13-15H2,1-5H3,(H,29,36)(H,30,33)(H,34,35);5-7,9-10,13,20,25H,8,11-12H2,1-4H3,(H,31,38)(H,32,35)(H,36,37);5-7,11,15,25H,8-10H2,1-4H3,(H,33,40)(H,34,37)(H,38,39);5-11,15,21,26H,12-14H2,1-4H3,(H,29,36)(H,30,33)(H,34,35);5-10,12,15,21,26H,11,13-14H2,1-4H3,(H,29,36)(H,30,33)(H,34,35)/t23-,28-;21-,26-;22-,27-;20-,25-;15-,25-;2*21-,26-/m0000000/s1
InChIKeyGYKDVAVZHRSWLH-USXKCACWSA-N
XLogP19.24
TPSA1064.39 Ų
H-Bond Donors21
H-Bond Acceptors52
Rotatable Bonds101
Heavy Atoms277
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003955.73
LogP ≤ 519.24
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1052

Analyze (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(2-chloro-6-methylphenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3,5-dimethoxyphenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3-fluorophenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(4-fluorophenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(4-methoxyphenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,4,6-trichlorophenoxy)pentanoic acid with MolForge

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Related Compounds

3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,4,6-trichlorophenoxy)pentanoic acid
CID 142122499
3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoic acid
CID 142122469
(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(2-fluorophenoxy)-4-oxopentanoic acid
CID 10280030
3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3,5-ditert-butylphenoxy)-4-oxopentanoic acid
CID 142122477
(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3,5-ditert-butylphenoxy)-4-oxopentanoic acid
CID 10304599
3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(4-bromo-2-fluorophenoxy)-4-oxopentanoic acid
CID 142122458
3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-[2-fluoro-5-(trifluoromethyl)phenoxy]-4-oxopentanoic acid
CID 142122516
(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-isoquinolin-1-yloxy-4-oxopentanoic acid
CID 10209853
(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3-methylbutanoylamino)-4-oxopentanoic acid
CID 10208149
3-[[2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid
CID 20651004
(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-4-oxopentanoic acid
CID 10168086
5-(2,6-dimethylbenzoyl)oxy-3-[[(2S)-2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 58616922

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(2-chloro-6-methylphenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3,5-dimethoxyphenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3-fluorophenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(4-fluorophenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(4-methoxyphenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,4,6-trichlorophenoxy)pentanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(2-chloro-6-methylphenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3,5-dimethoxyphenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3-fluorophenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(4-fluorophenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(4-methoxyphenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,4,6-trichlorophenoxy)pentanoic acid (CID 158403600) is (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(2-chloro-6-methylphenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3,5-dimethoxyphenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3-fluorophenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(4-fluorophenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(4-methoxyphenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,4,6-trichlorophenoxy)pentanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(2-chloro-6-methylphenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3,5-dimethoxyphenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3-fluorophenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(4-fluorophenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(4-methoxyphenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,4,6-trichlorophenoxy)pentanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(2-chloro-6-methylphenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3,5-dimethoxyphenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3-fluorophenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(4-fluorophenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(4-methoxyphenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,4,6-trichlorophenoxy)pentanoic acid is COc1cc(OC)cc(OCC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)Cc2cc(C(C)=O)ccc2OC)C(C)C)c1.COc1ccc(C(C)=O)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(C)cccc1Cl)C(C)C.COc1ccc(C(C)=O)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(Cl)cc(Cl)cc1Cl)C(C)C.COc1ccc(C(C)=O)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)c(F)c(F)c1F)C(C)C.COc1ccc(C(C)=O)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc1ccc(F)cc1)C(C)C.COc1ccc(C(C)=O)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc1cccc(F)c1)C(C)C.COc1ccc(OCC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)Cc2cc(C(C)=O)ccc2OC)C(C)C)cc1.
What is the InChIKey of (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(2-chloro-6-methylphenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3,5-dimethoxyphenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3-fluorophenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(4-fluorophenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(4-methoxyphenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,4,6-trichlorophenoxy)pentanoic acid?
The InChIKey is GYKDVAVZHRSWLH-USXKCACWSA-N. The full InChI is InChI=1S/C29H36N2O10.C28H33ClN2O8.C28H34N2O9.C27H29Cl3N2O8.C27H27F5N2O8.2C27H31FN2O8/c1-16(2)28(31-26(34)10-19-9-18(17(3)32)7-8-25(19)40-6)29(37)30-23(14-27(35)36)24(33)15-41-22-12-20(38-4)11-21(13-22)39-5;1-15(2)26(31-24(34)12-19-11-18(17(4)32)9-10-23(19)38-5)28(37)30-21(13-25(35)36)22(33)14-39-27-16(3)7-6-8-20(27)29;1-16(2)27(30-25(33)13-19-12-18(17(3)31)6-11-24(19)38-5)28(36)29-22(14-26(34)35)23(32)15-39-21-9-7-20(37-4)8-10-21;1-13(2)25(32-23(35)8-16-7-15(14(3)33)5-6-22(16)39-4)27(38)31-20(11-24(36)37)21(34)12-40-26-18(29)9-17(28)10-19(26)30;1-11(2)25(34-18(37)8-14-7-13(12(3)35)5-6-17(14)41-4)27(40)33-15(9-19(38)39)16(36)10-42-26-23(31)21(29)20(28)22(30)24(26)32;1-15(2)26(30-24(33)12-18-11-17(16(3)31)5-10-23(18)37-4)27(36)29-21(13-25(34)35)22(32)14-38-20-8-6-19(28)7-9-20;1-15(2)26(30-24(33)11-18-10-17(16(3)31)8-9-23(18)37-4)27(36)29-21(13-25(34)35)22(32)14-38-20-7-5-6-19(28)12-20/h7-9,11-13,16,23,28H,10,14-15H2,1-6H3,(H,30,37)(H,31,34)(H,35,36);6-11,15,21,26H,12-14H2,1-5H3,(H,30,37)(H,31,34)(H,35,36);6-12,16,22,27H,13-15H2,1-5H3,(H,29,36)(H,30,33)(H,34,35);5-7,9-10,13,20,25H,8,11-12H2,1-4H3,(H,31,38)(H,32,35)(H,36,37);5-7,11,15,25H,8-10H2,1-4H3,(H,33,40)(H,34,37)(H,38,39);5-11,15,21,26H,12-14H2,1-4H3,(H,29,36)(H,30,33)(H,34,35);5-10,12,15,21,26H,11,13-14H2,1-4H3,(H,29,36)(H,30,33)(H,34,35)/t23-,28-;21-,26-;22-,27-;20-,25-;15-,25-;2*21-,26-/m0000000/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(2-chloro-6-methylphenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3,5-dimethoxyphenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3-fluorophenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(4-fluorophenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(4-methoxyphenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,4,6-trichlorophenoxy)pentanoic acid?
(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(2-chloro-6-methylphenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3,5-dimethoxyphenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3-fluorophenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(4-fluorophenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(4-methoxyphenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,4,6-trichlorophenoxy)pentanoic acid has a molecular weight of 3955.73 g/mol, XLogP of 19.24, 101 rotatable bonds, 21 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(2-chloro-6-methylphenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3,5-dimethoxyphenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3-fluorophenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(4-fluorophenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(4-methoxyphenoxy)-4-oxopentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoic acid;(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,4,6-trichlorophenoxy)pentanoic acid is sourced from PubChem (CID 158403600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).