tert-butyl 2-[4-[(3S)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(3S)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3R,4S)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;ethyl carbonochloridate;ethyl (3S)-3-[3,5-dimethyl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate

C150H188ClN5O30S5 — CID 158216023

IUPACtert-butyl 2-[4-[(3S)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(3S)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3R,4S)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;ethyl carbonochloridate;ethyl (3S)-3-[3,5-dimethyl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)Cl.CCOC(=O)N1CC(C(=O)c2ccc(SC)cc2)[C@@H](c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)C1.CCOC(=O)N1CC(C(=O)c2ccc(SC)cc2)[C@@H](c2cc(C)c(OC(C)(C)C(=O)OC(C)(C)C)c(C)c2)C1.CCOC(=O)N1C[C@@H](C(=O)c2ccc(SC)cc2)[C@H](c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)C1.CCOC(=O)N1C[C@H](C(=O)c2ccc(SC)cc2)[C@@H](c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)C1.CSc1ccc(C(=O)C2CN(Cc3ccccc3)C[C@@H]2c2cc(C)c(OC(C)(C)C(=O)OC(C)(C)C)c(C)c2)cc1
InChIInChI=1S/C35H43NO4S.C31H41NO6S.3C27H33NO6S.C3H5ClO2/c1-23-18-27(19-24(2)32(23)39-35(6,7)33(38)40-34(3,4)5)29-21-36(20-25-12-10-9-11-13-25)22-30(29)31(37)26-14-16-28(41-8)17-15-26;1-10-36-29(35)32-17-24(25(18-32)26(33)21-11-13-23(39-9)14-12-21)22-15-19(2)27(20(3)16-22)37-31(7,8)28(34)38-30(4,5)6;3*1-7-33-26(32)28-14-21(22(15-28)23(29)18-8-10-20(35-6)11-9-18)19-12-16(2)24(17(3)13-19)34-27(4,5)25(30)31;1-2-6-3(4)5/h9-19,29-30H,20-22H2,1-8H3;11-16,24-25H,10,17-18H2,1-9H3;3*8-13,21-22H,7,14-15H2,1-6H3,(H,30,31);2H2,1H3/t29-,30?;24-,25?;21-,22?;2*21-,22+;/m11110./s1
InChIKeyGCQQJUFZYDOFRJ-UNXRXCKXSA-N
MW2736.95 g/mol
LogP31.55
Rot. Bonds42

About tert-butyl 2-[4-[(3S)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(3S)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3R,4S)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;ethyl carbonochloridate;ethyl (3S)-3-[3,5-dimethyl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate

tert-butyl 2-[4-[(3S)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(3S)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3R,4S)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;ethyl carbonochloridate;ethyl (3S)-3-[3,5-dimethyl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate (PubChem CID 158216023) has the molecular formula C150H188ClN5O30S5 and a molecular weight of 2736.95 g/mol. Its IUPAC name is tert-butyl 2-[4-[(3S)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(3S)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3R,4S)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;ethyl carbonochloridate;ethyl (3S)-3-[3,5-dimethyl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(3S)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(3S)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3R,4S)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;ethyl carbonochloridate;ethyl (3S)-3-[3,5-dimethyl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
PubChem CID158216023
Molecular FormulaC150H188ClN5O30S5
Molecular Weight2736.95 g/mol
Exact Mass2734.16
IUPAC Nametert-butyl 2-[4-[(3S)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(3S)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3R,4S)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;ethyl carbonochloridate;ethyl (3S)-3-[3,5-dimethyl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)Cl.CCOC(=O)N1CC(C(=O)c2ccc(SC)cc2)[C@@H](c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)C1.CCOC(=O)N1CC(C(=O)c2ccc(SC)cc2)[C@@H](c2cc(C)c(OC(C)(C)C(=O)OC(C)(C)C)c(C)c2)C1.CCOC(=O)N1C[C@@H](C(=O)c2ccc(SC)cc2)[C@H](c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)C1.CCOC(=O)N1C[C@H](C(=O)c2ccc(SC)cc2)[C@@H](c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)C1.CSc1ccc(C(=O)C2CN(Cc3ccccc3)C[C@@H]2c2cc(C)c(OC(C)(C)C(=O)OC(C)(C)C)c(C)c2)cc1
InChIInChI=1S/C35H43NO4S.C31H41NO6S.3C27H33NO6S.C3H5ClO2/c1-23-18-27(19-24(2)32(23)39-35(6,7)33(38)40-34(3,4)5)29-21-36(20-25-12-10-9-11-13-25)22-30(29)31(37)26-14-16-28(41-8)17-15-26;1-10-36-29(35)32-17-24(25(18-32)26(33)21-11-13-23(39-9)14-12-21)22-15-19(2)27(20(3)16-22)37-31(7,8)28(34)38-30(4,5)6;3*1-7-33-26(32)28-14-21(22(15-28)23(29)18-8-10-20(35-6)11-9-18)19-12-16(2)24(17(3)13-19)34-27(4,5)25(30)31;1-2-6-3(4)5/h9-19,29-30H,20-22H2,1-8H3;11-16,24-25H,10,17-18H2,1-9H3;3*8-13,21-22H,7,14-15H2,1-6H3,(H,30,31);2H2,1H3/t29-,30?;24-,25?;21-,22?;2*21-,22+;/m11110./s1
InChIKeyGCQQJUFZYDOFRJ-UNXRXCKXSA-N
XLogP31.55
TPSA443.70 Ų
H-Bond Donors3
H-Bond Acceptors33
Rotatable Bonds42
Heavy Atoms191
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002736.95
LogP ≤ 531.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze tert-butyl 2-[4-[(3S)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(3S)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3R,4S)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;ethyl carbonochloridate;ethyl (3S)-3-[3,5-dimethyl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate with MolForge

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Related Compounds

2-[4-[[(3R,4R)-4-[4-[[2-[4-[[(3S,4S)-1-(4-chlorophenoxy)carbonyl-4-[4-[[2-[4-[[(3R,4R)-1-(4-chlorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]pyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-(4-fluorophenoxy)carbonylpyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 146605826
2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-phenylmethoxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 139338854
2-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-phenylmethoxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 139338857
3-[3-[[(3R,4S)-3-[4-(2-carboxypropan-2-yloxy)-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carbonyl]oxymethyl]phenyl]-2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 139338950
2-[4-[(3S,4R)-1-[3-[[2-(2-carboxypropan-2-yloxy)-3-methyl-5-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]phenyl]methyl]pyrrolidine-1-carbonyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 139339048
2-[2,6-Dimethyl-4-[4-(4-methylsulfanylbenzoyl)-1-phenylmethoxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 139339161
2-[4-[(3R,4S)-1-[[3-[[5-[(3S,4R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2-(2-carboxypropan-2-yloxy)-3-methylphenyl]methyl]phenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 139339293
3-[3-[[(3R,4S)-3-[4-(2-carboxypropan-2-yloxy)-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carbonyl]oxymethyl]phenyl]-2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 145439855
2-[2,6-Dimethyl-4-[2-[1-(3-methylbutoxycarbonyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[4-[[4-(4-fluorobenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 145439907
3-[3-[[(3S,4R)-3-[4-(2-carboxypropan-2-yloxy)-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carbonyl]oxymethyl]phenyl]-2-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 145439935
2-[2,6-Dimethyl-4-[4-(4-methylsulfanylbenzoyl)-1-phenylmethoxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid;2-[4-[1-methoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 145439963
2-[4-[[(3S,4S)-4-[4-[[2-[2,6-dimethyl-4-[[(3R,4R)-4-[4-[[2-methyl-2-[3-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]phenoxy]propanoyl]oxymethylsulfanyl]benzoyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 146605644

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(3S)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(3S)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3R,4S)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;ethyl carbonochloridate;ethyl (3S)-3-[3,5-dimethyl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-[(3S)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(3S)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3R,4S)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;ethyl carbonochloridate;ethyl (3S)-3-[3,5-dimethyl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate (CID 158216023) is tert-butyl 2-[4-[(3S)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(3S)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3R,4S)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;ethyl carbonochloridate;ethyl (3S)-3-[3,5-dimethyl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-[(3S)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(3S)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3R,4S)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;ethyl carbonochloridate;ethyl (3S)-3-[3,5-dimethyl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-[(3S)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(3S)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3R,4S)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;ethyl carbonochloridate;ethyl (3S)-3-[3,5-dimethyl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate is CCOC(=O)Cl.CCOC(=O)N1CC(C(=O)c2ccc(SC)cc2)[C@@H](c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)C1.CCOC(=O)N1CC(C(=O)c2ccc(SC)cc2)[C@@H](c2cc(C)c(OC(C)(C)C(=O)OC(C)(C)C)c(C)c2)C1.CCOC(=O)N1C[C@@H](C(=O)c2ccc(SC)cc2)[C@H](c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)C1.CCOC(=O)N1C[C@H](C(=O)c2ccc(SC)cc2)[C@@H](c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)C1.CSc1ccc(C(=O)C2CN(Cc3ccccc3)C[C@@H]2c2cc(C)c(OC(C)(C)C(=O)OC(C)(C)C)c(C)c2)cc1.
What is the InChIKey of tert-butyl 2-[4-[(3S)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(3S)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3R,4S)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;ethyl carbonochloridate;ethyl (3S)-3-[3,5-dimethyl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
The InChIKey is GCQQJUFZYDOFRJ-UNXRXCKXSA-N. The full InChI is InChI=1S/C35H43NO4S.C31H41NO6S.3C27H33NO6S.C3H5ClO2/c1-23-18-27(19-24(2)32(23)39-35(6,7)33(38)40-34(3,4)5)29-21-36(20-25-12-10-9-11-13-25)22-30(29)31(37)26-14-16-28(41-8)17-15-26;1-10-36-29(35)32-17-24(25(18-32)26(33)21-11-13-23(39-9)14-12-21)22-15-19(2)27(20(3)16-22)37-31(7,8)28(34)38-30(4,5)6;3*1-7-33-26(32)28-14-21(22(15-28)23(29)18-8-10-20(35-6)11-9-18)19-12-16(2)24(17(3)13-19)34-27(4,5)25(30)31;1-2-6-3(4)5/h9-19,29-30H,20-22H2,1-8H3;11-16,24-25H,10,17-18H2,1-9H3;3*8-13,21-22H,7,14-15H2,1-6H3,(H,30,31);2H2,1H3/t29-,30?;24-,25?;21-,22?;2*21-,22+;/m11110./s1.
What are the key properties of tert-butyl 2-[4-[(3S)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(3S)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3R,4S)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;ethyl carbonochloridate;ethyl (3S)-3-[3,5-dimethyl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
tert-butyl 2-[4-[(3S)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(3S)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3R,4S)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;ethyl carbonochloridate;ethyl (3S)-3-[3,5-dimethyl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate has a molecular weight of 2736.95 g/mol, XLogP of 31.55, 42 rotatable bonds, 3 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(3S)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(3S)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[(3R,4S)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;ethyl carbonochloridate;ethyl (3S)-3-[3,5-dimethyl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 158216023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).