(2S)-2-[2-cyano-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-methylphenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-methylphenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid;(2S)-2-[5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid

C198H216F9N13O24 — CID 159147183

IUPAC(2S)-2-[2-cyano-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-methylphenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-methylphenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid;(2S)-2-[5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid
SMILESCc1c(C)n(Cc2cc(O[C@@H](C)C(=O)O)cc(C(F)(F)F)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12.Cc1c(C)n(Cc2ccc(C#N)c(O[C@@H](C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12.Cc1c(C)n(Cc2ccc(C(F)(F)F)c(O[C@@H](C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12.Cc1c(C)n(Cc2cccc(O[C@@H](C)C(=O)O)c2C(F)(F)F)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12.Cc1c(Cn2c(C)c(C)c3cc(C(=O)N[C@@H](C)c4cccc(C(C)C)c4)ccc32)cccc1O[C@@H](C)C(=O)O.Cc1ccc(O[C@@H](C)C(=O)O)cc1Cn1c(C)c(C)c2cc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)ccc21
InChIInChI=1S/3C33H35F3N2O4.C33H35N3O4.2C33H38N2O4/c1-18(2)23-9-7-10-24(15-23)20(4)37-31(39)25-13-14-28-27(16-25)19(3)21(5)38(28)17-26-11-8-12-29(30(26)33(34,35)36)42-22(6)32(40)41;1-18(2)24-8-7-9-25(15-24)20(4)37-31(39)26-11-13-29-27(16-26)19(3)21(5)38(29)17-23-10-12-28(33(34,35)36)30(14-23)42-22(6)32(40)41;1-18(2)24-8-7-9-25(14-24)20(4)37-31(39)26-10-11-30-29(15-26)19(3)21(5)38(30)17-23-12-27(33(34,35)36)16-28(13-23)42-22(6)32(40)41;1-19(2)25-8-7-9-26(15-25)21(4)35-32(37)27-12-13-30-29(16-27)20(3)22(5)36(30)18-24-10-11-28(17-34)31(14-24)40-23(6)33(38)39;1-19(2)25-10-8-11-26(16-25)22(5)34-32(36)27-14-15-30-29(17-27)20(3)23(6)35(30)18-28-12-9-13-31(21(28)4)39-24(7)33(37)38;1-19(2)25-9-8-10-26(15-25)22(5)34-32(36)27-12-14-31-30(17-27)21(4)23(6)35(31)18-28-16-29(13-11-20(28)3)39-24(7)33(37)38/h3*7-16,18,20,22H,17H2,1-6H3,(H,37,39)(H,40,41);7-16,19,21,23H,18H2,1-6H3,(H,35,37)(H,38,39);2*8-17,19,22,24H,18H2,1-7H3,(H,34,36)(H,37,38)/t3*20-,22-;21-,23-;2*22-,24-/m000000/s1
InChIKeyKIVGLUOMYFVYHK-VBEWZNRBSA-N
MW3332.95 g/mol
LogP44.18
Rot. Bonds54

About (2S)-2-[2-cyano-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-methylphenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-methylphenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid;(2S)-2-[5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid

(2S)-2-[2-cyano-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-methylphenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-methylphenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid;(2S)-2-[5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid (PubChem CID 159147183) has the molecular formula C198H216F9N13O24 and a molecular weight of 3332.95 g/mol. Its IUPAC name is (2S)-2-[2-cyano-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-methylphenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-methylphenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid;(2S)-2-[5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-cyano-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-methylphenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-methylphenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid;(2S)-2-[5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid
PubChem CID159147183
Molecular FormulaC198H216F9N13O24
Molecular Weight3332.95 g/mol
Exact Mass3330.59
IUPAC Name(2S)-2-[2-cyano-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-methylphenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-methylphenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid;(2S)-2-[5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid
SMILESCc1c(C)n(Cc2cc(O[C@@H](C)C(=O)O)cc(C(F)(F)F)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12.Cc1c(C)n(Cc2ccc(C#N)c(O[C@@H](C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12.Cc1c(C)n(Cc2ccc(C(F)(F)F)c(O[C@@H](C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12.Cc1c(C)n(Cc2cccc(O[C@@H](C)C(=O)O)c2C(F)(F)F)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12.Cc1c(Cn2c(C)c(C)c3cc(C(=O)N[C@@H](C)c4cccc(C(C)C)c4)ccc32)cccc1O[C@@H](C)C(=O)O.Cc1ccc(O[C@@H](C)C(=O)O)cc1Cn1c(C)c(C)c2cc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)ccc21
InChIInChI=1S/3C33H35F3N2O4.C33H35N3O4.2C33H38N2O4/c1-18(2)23-9-7-10-24(15-23)20(4)37-31(39)25-13-14-28-27(16-25)19(3)21(5)38(28)17-26-11-8-12-29(30(26)33(34,35)36)42-22(6)32(40)41;1-18(2)24-8-7-9-25(15-24)20(4)37-31(39)26-11-13-29-27(16-26)19(3)21(5)38(29)17-23-10-12-28(33(34,35)36)30(14-23)42-22(6)32(40)41;1-18(2)24-8-7-9-25(14-24)20(4)37-31(39)26-10-11-30-29(15-26)19(3)21(5)38(30)17-23-12-27(33(34,35)36)16-28(13-23)42-22(6)32(40)41;1-19(2)25-8-7-9-26(15-25)21(4)35-32(37)27-12-13-30-29(16-27)20(3)22(5)36(30)18-24-10-11-28(17-34)31(14-24)40-23(6)33(38)39;1-19(2)25-10-8-11-26(16-25)22(5)34-32(36)27-14-15-30-29(17-27)20(3)23(6)35(30)18-28-12-9-13-31(21(28)4)39-24(7)33(37)38;1-19(2)25-9-8-10-26(15-25)22(5)34-32(36)27-12-14-31-30(17-27)21(4)23(6)35(31)18-28-16-29(13-11-20(28)3)39-24(7)33(37)38/h3*7-16,18,20,22H,17H2,1-6H3,(H,37,39)(H,40,41);7-16,19,21,23H,18H2,1-6H3,(H,35,37)(H,38,39);2*8-17,19,22,24H,18H2,1-7H3,(H,34,36)(H,37,38)/t3*20-,22-;21-,23-;2*22-,24-/m000000/s1
InChIKeyKIVGLUOMYFVYHK-VBEWZNRBSA-N
XLogP44.18
TPSA507.15 Ų
H-Bond Donors12
H-Bond Acceptors25
Rotatable Bonds54
Heavy Atoms244
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003332.95
LogP ≤ 544.18
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1025

Analyze (2S)-2-[2-cyano-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-methylphenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-methylphenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid;(2S)-2-[5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid with MolForge

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Related Compounds

(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
CID 71109847
(2S)-2-[5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid
CID 71099716
(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid
CID 71099717
(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid
CID 71099718
2-[5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid
CID 71099882
2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid
CID 71099883
(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-(trifluoromethyl)phenoxy]propanoic acid
CID 71109605
2-[5-[[2,3-Dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid
CID 78008409
2-[3-[[2,3-Dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid
CID 78008410
2-[3-[[2,3-Dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid
CID 78008411
2-[3-[[2,3-Dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]-4-(trifluoromethyl)phenoxy]propanoic acid
CID 78011236
2-[3-[[2,3-Dimethyl-5-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
CID 78011291

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-cyano-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-methylphenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-methylphenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid;(2S)-2-[5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2-cyano-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-methylphenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-methylphenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid;(2S)-2-[5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid (CID 159147183) is (2S)-2-[2-cyano-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-methylphenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-methylphenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid;(2S)-2-[5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2-cyano-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-methylphenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-methylphenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid;(2S)-2-[5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2-cyano-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-methylphenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-methylphenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid;(2S)-2-[5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid is Cc1c(C)n(Cc2cc(O[C@@H](C)C(=O)O)cc(C(F)(F)F)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12.Cc1c(C)n(Cc2ccc(C#N)c(O[C@@H](C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12.Cc1c(C)n(Cc2ccc(C(F)(F)F)c(O[C@@H](C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12.Cc1c(C)n(Cc2cccc(O[C@@H](C)C(=O)O)c2C(F)(F)F)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12.Cc1c(Cn2c(C)c(C)c3cc(C(=O)N[C@@H](C)c4cccc(C(C)C)c4)ccc32)cccc1O[C@@H](C)C(=O)O.Cc1ccc(O[C@@H](C)C(=O)O)cc1Cn1c(C)c(C)c2cc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)ccc21.
What is the InChIKey of (2S)-2-[2-cyano-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-methylphenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-methylphenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid;(2S)-2-[5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid?
The InChIKey is KIVGLUOMYFVYHK-VBEWZNRBSA-N. The full InChI is InChI=1S/3C33H35F3N2O4.C33H35N3O4.2C33H38N2O4/c1-18(2)23-9-7-10-24(15-23)20(4)37-31(39)25-13-14-28-27(16-25)19(3)21(5)38(28)17-26-11-8-12-29(30(26)33(34,35)36)42-22(6)32(40)41;1-18(2)24-8-7-9-25(15-24)20(4)37-31(39)26-11-13-29-27(16-26)19(3)21(5)38(29)17-23-10-12-28(33(34,35)36)30(14-23)42-22(6)32(40)41;1-18(2)24-8-7-9-25(14-24)20(4)37-31(39)26-10-11-30-29(15-26)19(3)21(5)38(30)17-23-12-27(33(34,35)36)16-28(13-23)42-22(6)32(40)41;1-19(2)25-8-7-9-26(15-25)21(4)35-32(37)27-12-13-30-29(16-27)20(3)22(5)36(30)18-24-10-11-28(17-34)31(14-24)40-23(6)33(38)39;1-19(2)25-10-8-11-26(16-25)22(5)34-32(36)27-14-15-30-29(17-27)20(3)23(6)35(30)18-28-12-9-13-31(21(28)4)39-24(7)33(37)38;1-19(2)25-9-8-10-26(15-25)22(5)34-32(36)27-12-14-31-30(17-27)21(4)23(6)35(31)18-28-16-29(13-11-20(28)3)39-24(7)33(37)38/h3*7-16,18,20,22H,17H2,1-6H3,(H,37,39)(H,40,41);7-16,19,21,23H,18H2,1-6H3,(H,35,37)(H,38,39);2*8-17,19,22,24H,18H2,1-7H3,(H,34,36)(H,37,38)/t3*20-,22-;21-,23-;2*22-,24-/m000000/s1.
What are the key properties of (2S)-2-[2-cyano-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-methylphenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-methylphenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid;(2S)-2-[5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid?
(2S)-2-[2-cyano-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-methylphenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-methylphenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid;(2S)-2-[5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid has a molecular weight of 3332.95 g/mol, XLogP of 44.18, 54 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-cyano-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-methylphenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-methylphenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid;(2S)-2-[5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid is sourced from PubChem (CID 159147183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).