(2S)-2-[3-[1-[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]ethyl]phenoxy]propanoic acid;bis((2S)-2-[3-[[5-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid);(2S)-2-[3-[[5-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[5-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(4-methylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid

C220H242Cl2N14O29 — CID 157214850

IUPAC(2S)-2-[3-[1-[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]ethyl]phenoxy]propanoic acid;bis((2S)-2-[3-[[5-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid);(2S)-2-[3-[[5-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[5-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(4-methylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
SMILESCc1c(C)n(C(C)c2cccc(O[C@@H](C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)cc12.Cc1c(C)n(Cc2cccc(O[C@@H](C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3ccc(Cl)cc3)cc12.Cc1c(C)n(Cc2cccc(O[C@@H](C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)(C)C)c3)cc12.Cc1c(C)n(Cc2cccc(O[C@@H](C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)(C)C)c3)cc12.Cc1c(C)n(Cc2cccc(O[C@@H](C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(Cl)c3)cc12.Cc1c(C)n(Cc2cccc(O[C@@H](C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(OC(C)C)c3)cc12.Cc1ccc([C@H](C)NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2cccc(O[C@@H](C)C(=O)O)c2)cc1
InChIInChI=1S/C34H40N2O4.2C33H38N2O4.C32H36N2O5.C30H32N2O4.2C29H29ClN2O4/c1-20-22(3)36(23(4)26-10-9-11-29(18-26)40-24(5)33(38)39)31-17-14-27(19-30(20)31)32(37)35-21(2)25-12-15-28(16-13-25)34(6,7)8;2*1-20-22(3)35(19-24-10-8-13-28(16-24)39-23(4)32(37)38)30-15-14-26(18-29(20)30)31(36)34-21(2)25-11-9-12-27(17-25)33(5,6)7;1-19(2)38-28-12-8-10-25(16-28)21(4)33-31(35)26-13-14-30-29(17-26)20(3)22(5)34(30)18-24-9-7-11-27(15-24)39-23(6)32(36)37;1-18-9-11-24(12-10-18)20(3)31-29(33)25-13-14-28-27(16-25)19(2)21(4)32(28)17-23-7-6-8-26(15-23)36-22(5)30(34)35;1-17-19(3)32(16-21-7-5-10-25(13-21)36-20(4)29(34)35)27-12-11-23(15-26(17)27)28(33)31-18(2)22-8-6-9-24(30)14-22;1-17-19(3)32(16-21-6-5-7-25(14-21)36-20(4)29(34)35)27-13-10-23(15-26(17)27)28(33)31-18(2)22-8-11-24(30)12-9-22/h9-19,21,23-24H,1-8H3,(H,35,37)(H,38,39);2*8-18,21,23H,19H2,1-7H3,(H,34,36)(H,37,38);7-17,19,21,23H,18H2,1-6H3,(H,33,35)(H,36,37);6-16,20,22H,17H2,1-5H3,(H,31,33)(H,34,35);2*5-15,18,20H,16H2,1-4H3,(H,31,33)(H,34,35)/t21-,23?,24-;3*21-,23-;20-,22-;2*18-,20-/m0000000/s1
InChIKeyASHJWZZGQKXMNH-IAPVKHCLSA-N
MW3617.33 g/mol
LogP46.40
Rot. Bonds58

About (2S)-2-[3-[1-[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]ethyl]phenoxy]propanoic acid;bis((2S)-2-[3-[[5-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid);(2S)-2-[3-[[5-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[5-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(4-methylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid

(2S)-2-[3-[1-[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]ethyl]phenoxy]propanoic acid;bis((2S)-2-[3-[[5-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid);(2S)-2-[3-[[5-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[5-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(4-methylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid (PubChem CID 157214850) has the molecular formula C220H242Cl2N14O29 and a molecular weight of 3617.33 g/mol. Its IUPAC name is (2S)-2-[3-[1-[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]ethyl]phenoxy]propanoic acid;bis((2S)-2-[3-[[5-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid);(2S)-2-[3-[[5-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[5-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(4-methylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[1-[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]ethyl]phenoxy]propanoic acid;bis((2S)-2-[3-[[5-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid);(2S)-2-[3-[[5-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[5-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(4-methylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
PubChem CID157214850
Molecular FormulaC220H242Cl2N14O29
Molecular Weight3617.33 g/mol
Exact Mass3613.73
IUPAC Name(2S)-2-[3-[1-[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]ethyl]phenoxy]propanoic acid;bis((2S)-2-[3-[[5-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid);(2S)-2-[3-[[5-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[5-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(4-methylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
SMILESCc1c(C)n(C(C)c2cccc(O[C@@H](C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)cc12.Cc1c(C)n(Cc2cccc(O[C@@H](C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3ccc(Cl)cc3)cc12.Cc1c(C)n(Cc2cccc(O[C@@H](C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)(C)C)c3)cc12.Cc1c(C)n(Cc2cccc(O[C@@H](C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)(C)C)c3)cc12.Cc1c(C)n(Cc2cccc(O[C@@H](C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(Cl)c3)cc12.Cc1c(C)n(Cc2cccc(O[C@@H](C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(OC(C)C)c3)cc12.Cc1ccc([C@H](C)NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2cccc(O[C@@H](C)C(=O)O)c2)cc1
InChIInChI=1S/C34H40N2O4.2C33H38N2O4.C32H36N2O5.C30H32N2O4.2C29H29ClN2O4/c1-20-22(3)36(23(4)26-10-9-11-29(18-26)40-24(5)33(38)39)31-17-14-27(19-30(20)31)32(37)35-21(2)25-12-15-28(16-13-25)34(6,7)8;2*1-20-22(3)35(19-24-10-8-13-28(16-24)39-23(4)32(37)38)30-15-14-26(18-29(20)30)31(36)34-21(2)25-11-9-12-27(17-25)33(5,6)7;1-19(2)38-28-12-8-10-25(16-28)21(4)33-31(35)26-13-14-30-29(17-26)20(3)22(5)34(30)18-24-9-7-11-27(15-24)39-23(6)32(36)37;1-18-9-11-24(12-10-18)20(3)31-29(33)25-13-14-28-27(16-25)19(2)21(4)32(28)17-23-7-6-8-26(15-23)36-22(5)30(34)35;1-17-19(3)32(16-21-7-5-10-25(13-21)36-20(4)29(34)35)27-12-11-23(15-26(17)27)28(33)31-18(2)22-8-6-9-24(30)14-22;1-17-19(3)32(16-21-6-5-7-25(14-21)36-20(4)29(34)35)27-13-10-23(15-26(17)27)28(33)31-18(2)22-8-11-24(30)12-9-22/h9-19,21,23-24H,1-8H3,(H,35,37)(H,38,39);2*8-18,21,23H,19H2,1-7H3,(H,34,36)(H,37,38);7-17,19,21,23H,18H2,1-6H3,(H,33,35)(H,36,37);6-16,20,22H,17H2,1-5H3,(H,31,33)(H,34,35);2*5-15,18,20H,16H2,1-4H3,(H,31,33)(H,34,35)/t21-,23?,24-;3*21-,23-;20-,22-;2*18-,20-/m0000000/s1
InChIKeyASHJWZZGQKXMNH-IAPVKHCLSA-N
XLogP46.40
TPSA573.15 Ų
H-Bond Donors14
H-Bond Acceptors29
Rotatable Bonds58
Heavy Atoms265
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003617.33
LogP ≤ 546.40
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1029

Analyze (2S)-2-[3-[1-[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]ethyl]phenoxy]propanoic acid;bis((2S)-2-[3-[[5-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid);(2S)-2-[3-[[5-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[5-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(4-methylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid with MolForge

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Related Compounds

(S)-2-(5-((5-(((S)-1-(4-(tert-butyl)phenyl)ethyl)carbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)-2-chlorophenoxy)propanoic acid
CID 71075102
(S)-2-(3-((5-(((S)-1-(4-(tert-butyl)phenyl)ethyl)carbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)-4-chlorophenoxy)propanoic acid
CID 71074932
(S)-2-(4-Chloro-3-((5-(((S)-1-(3-isopropylphenyl)ethyl)carbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)phenoxy)propanoic acid
CID 71075558
(S)-2-(2-Chloro-5-((5-(((S)-1-(3-isopropylphenyl)ethyl)carbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)phenoxy)propanoic acid
CID 71075579
(2S)-2-[4-chloro-3-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
CID 71075606
(2S)-2-[2-chloro-5-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
CID 71075634
(2S)-2-[2-chloro-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
CID 71075141
(2S)-2-[3-[[5-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
CID 71075147
(S)-2-(3-((5-(((S)-1-(4-(tert-butyl)phenyl)ethyl)carbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)phenoxy)propanoic acid
CID 71075259
(2S)-2-[3-[[5-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
CID 71075400
(2S)-2-[3-chloro-5-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
CID 71075439
(2S)-2-[3-[[5-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
CID 71075443

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[1-[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]ethyl]phenoxy]propanoic acid;bis((2S)-2-[3-[[5-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid);(2S)-2-[3-[[5-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[5-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(4-methylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[3-[1-[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]ethyl]phenoxy]propanoic acid;bis((2S)-2-[3-[[5-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid);(2S)-2-[3-[[5-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[5-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(4-methylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid (CID 157214850) is (2S)-2-[3-[1-[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]ethyl]phenoxy]propanoic acid;bis((2S)-2-[3-[[5-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid);(2S)-2-[3-[[5-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[5-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(4-methylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[3-[1-[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]ethyl]phenoxy]propanoic acid;bis((2S)-2-[3-[[5-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid);(2S)-2-[3-[[5-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[5-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(4-methylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[3-[1-[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]ethyl]phenoxy]propanoic acid;bis((2S)-2-[3-[[5-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid);(2S)-2-[3-[[5-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[5-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(4-methylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid is Cc1c(C)n(C(C)c2cccc(O[C@@H](C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)cc12.Cc1c(C)n(Cc2cccc(O[C@@H](C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3ccc(Cl)cc3)cc12.Cc1c(C)n(Cc2cccc(O[C@@H](C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)(C)C)c3)cc12.Cc1c(C)n(Cc2cccc(O[C@@H](C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)(C)C)c3)cc12.Cc1c(C)n(Cc2cccc(O[C@@H](C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(Cl)c3)cc12.Cc1c(C)n(Cc2cccc(O[C@@H](C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(OC(C)C)c3)cc12.Cc1ccc([C@H](C)NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2cccc(O[C@@H](C)C(=O)O)c2)cc1.
What is the InChIKey of (2S)-2-[3-[1-[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]ethyl]phenoxy]propanoic acid;bis((2S)-2-[3-[[5-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid);(2S)-2-[3-[[5-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[5-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(4-methylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid?
The InChIKey is ASHJWZZGQKXMNH-IAPVKHCLSA-N. The full InChI is InChI=1S/C34H40N2O4.2C33H38N2O4.C32H36N2O5.C30H32N2O4.2C29H29ClN2O4/c1-20-22(3)36(23(4)26-10-9-11-29(18-26)40-24(5)33(38)39)31-17-14-27(19-30(20)31)32(37)35-21(2)25-12-15-28(16-13-25)34(6,7)8;2*1-20-22(3)35(19-24-10-8-13-28(16-24)39-23(4)32(37)38)30-15-14-26(18-29(20)30)31(36)34-21(2)25-11-9-12-27(17-25)33(5,6)7;1-19(2)38-28-12-8-10-25(16-28)21(4)33-31(35)26-13-14-30-29(17-26)20(3)22(5)34(30)18-24-9-7-11-27(15-24)39-23(6)32(36)37;1-18-9-11-24(12-10-18)20(3)31-29(33)25-13-14-28-27(16-25)19(2)21(4)32(28)17-23-7-6-8-26(15-23)36-22(5)30(34)35;1-17-19(3)32(16-21-7-5-10-25(13-21)36-20(4)29(34)35)27-12-11-23(15-26(17)27)28(33)31-18(2)22-8-6-9-24(30)14-22;1-17-19(3)32(16-21-6-5-7-25(14-21)36-20(4)29(34)35)27-13-10-23(15-26(17)27)28(33)31-18(2)22-8-11-24(30)12-9-22/h9-19,21,23-24H,1-8H3,(H,35,37)(H,38,39);2*8-18,21,23H,19H2,1-7H3,(H,34,36)(H,37,38);7-17,19,21,23H,18H2,1-6H3,(H,33,35)(H,36,37);6-16,20,22H,17H2,1-5H3,(H,31,33)(H,34,35);2*5-15,18,20H,16H2,1-4H3,(H,31,33)(H,34,35)/t21-,23?,24-;3*21-,23-;20-,22-;2*18-,20-/m0000000/s1.
What are the key properties of (2S)-2-[3-[1-[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]ethyl]phenoxy]propanoic acid;bis((2S)-2-[3-[[5-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid);(2S)-2-[3-[[5-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[5-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(4-methylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid?
(2S)-2-[3-[1-[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]ethyl]phenoxy]propanoic acid;bis((2S)-2-[3-[[5-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid);(2S)-2-[3-[[5-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[5-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(4-methylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid has a molecular weight of 3617.33 g/mol, XLogP of 46.40, 58 rotatable bonds, 14 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[1-[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]ethyl]phenoxy]propanoic acid;bis((2S)-2-[3-[[5-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid);(2S)-2-[3-[[5-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[5-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(4-methylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid;(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 157214850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).