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

C135H179ClN4O24S4 — CID 158295146

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

tert-butyl 2-[4-[2-[(3R,4R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[2,6-dimethyl-4-[2-[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[2-[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid;propan-2-yl carbonochloridate;propan-2-yl (3R,4R)-3-[2-[3,5-dimethyl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate (PubChem CID 158295146) has the molecular formula C135H179ClN4O24S4 and a molecular weight of 2405.64 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-[(3R,4R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[2,6-dimethyl-4-[2-[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[2-[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid;propan-2-yl carbonochloridate;propan-2-yl (3R,4R)-3-[2-[3,5-dimethyl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[2-[(3R,4R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[2,6-dimethyl-4-[2-[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[2-[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid;propan-2-yl carbonochloridate;propan-2-yl (3R,4R)-3-[2-[3,5-dimethyl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
• PubChem CID: 158295146
• Molecular Formula: C135H179ClN4O24S4
• Molecular Weight: 2405.64 g/mol
• Exact Mass: 2403.15
• IUPAC Name: tert-butyl 2-[4-[2-[(3R,4R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[2,6-dimethyl-4-[2-[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[2-[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid;propan-2-yl carbonochloridate;propan-2-yl (3R,4R)-3-[2-[3,5-dimethyl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
• SMILES: CC(C)OC(=O)Cl.CSc1ccc(C(=O)[C@@H]2CN(C(=O)OC(C)C)C[C@H]2CCc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1.CSc1ccc(C(=O)[C@H]2CN(C(=O)OC(C)C)C[C@@H]2CCc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1.CSc1ccc(C(=O)[C@H]2CN(C(=O)OC(C)C)C[C@@H]2CCc2cc(C)c(OC(C)(C)C(=O)OC(C)(C)C)c(C)c2)cc1.CSc1ccc(C(=O)[C@H]2CN(Cc3ccccc3)C[C@@H]2CCc2cc(C)c(OC(C)(C)C(=O)OC(C)(C)C)c(C)c2)cc1
• InChI: InChI=1S/C37H47NO4S.C34H47NO6S.2C30H39NO6S.C4H7ClO2/c1-25-20-28(21-26(2)34(25)41-37(6,7)35(40)42-36(3,4)5)14-15-30-23-38(22-27-12-10-9-11-13-27)24-32(30)33(39)29-16-18-31(43-8)19-17-29;1-21(2)39-32(38)35-19-26(28(20-35)29(36)25-13-15-27(42-10)16-14-25)12-11-24-17-22(3)30(23(4)18-24)40-34(8,9)31(37)41-33(5,6)7;2*1-18(2)36-29(35)31-16-23(25(17-31)26(32)22-10-12-24(38-7)13-11-22)9-8-21-14-19(3)27(20(4)15-21)37-30(5,6)28(33)34;1-3(2)7-4(5)6/h9-13,16-21,30,32H,14-15,22-24H2,1-8H3;13-18,21,26,28H,11-12,19-20H2,1-10H3;2*10-15,18,23,25H,8-9,16-17H2,1-7H3,(H,33,34);3H,1-2H3/t30-,32-;26-,28-;2*23-,25-;/m0010./s1
• InChIKey: GLUZXYZENYEELU-OGSUYNQQSA-N
• XLogP: 29.64
• TPSA: 350.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 27
• Rotatable Bonds: 42
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2405.64
LogP ≤ 5	29.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[2-[(3R,4R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[2,6-dimethyl-4-[2-[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[2-[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid;propan-2-yl carbonochloridate;propan-2-yl (3R,4R)-3-[2-[3,5-dimethyl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[4-[2-[(3R,4R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[2,6-dimethyl-4-[2-[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[2-[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid;propan-2-yl carbonochloridate;propan-2-yl (3R,4R)-3-[2-[3,5-dimethyl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate (CID 158295146) is tert-butyl 2-[4-[2-[(3R,4R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[2,6-dimethyl-4-[2-[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[2-[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid;propan-2-yl carbonochloridate;propan-2-yl (3R,4R)-3-[2-[3,5-dimethyl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[4-[2-[(3R,4R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[2,6-dimethyl-4-[2-[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[2-[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid;propan-2-yl carbonochloridate;propan-2-yl (3R,4R)-3-[2-[3,5-dimethyl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[4-[2-[(3R,4R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[2,6-dimethyl-4-[2-[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[2-[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid;propan-2-yl carbonochloridate;propan-2-yl (3R,4R)-3-[2-[3,5-dimethyl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate is CC(C)OC(=O)Cl.CSc1ccc(C(=O)[C@@H]2CN(C(=O)OC(C)C)C[C@H]2CCc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1.CSc1ccc(C(=O)[C@H]2CN(C(=O)OC(C)C)C[C@@H]2CCc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1.CSc1ccc(C(=O)[C@H]2CN(C(=O)OC(C)C)C[C@@H]2CCc2cc(C)c(OC(C)(C)C(=O)OC(C)(C)C)c(C)c2)cc1.CSc1ccc(C(=O)[C@H]2CN(Cc3ccccc3)C[C@@H]2CCc2cc(C)c(OC(C)(C)C(=O)OC(C)(C)C)c(C)c2)cc1.

What is the InChIKey of tert-butyl 2-[4-[2-[(3R,4R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[2,6-dimethyl-4-[2-[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[2-[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid;propan-2-yl carbonochloridate;propan-2-yl (3R,4R)-3-[2-[3,5-dimethyl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?

The InChIKey is GLUZXYZENYEELU-OGSUYNQQSA-N. The full InChI is InChI=1S/C37H47NO4S.C34H47NO6S.2C30H39NO6S.C4H7ClO2/c1-25-20-28(21-26(2)34(25)41-37(6,7)35(40)42-36(3,4)5)14-15-30-23-38(22-27-12-10-9-11-13-27)24-32(30)33(39)29-16-18-31(43-8)19-17-29;1-21(2)39-32(38)35-19-26(28(20-35)29(36)25-13-15-27(42-10)16-14-25)12-11-24-17-22(3)30(23(4)18-24)40-34(8,9)31(37)41-33(5,6)7;2*1-18(2)36-29(35)31-16-23(25(17-31)26(32)22-10-12-24(38-7)13-11-22)9-8-21-14-19(3)27(20(4)15-21)37-30(5,6)28(33)34;1-3(2)7-4(5)6/h9-13,16-21,30,32H,14-15,22-24H2,1-8H3;13-18,21,26,28H,11-12,19-20H2,1-10H3;2*10-15,18,23,25H,8-9,16-17H2,1-7H3,(H,33,34);3H,1-2H3/t30-,32-;26-,28-;2*23-,25-;/m0010./s1.

What are the key properties of tert-butyl 2-[4-[2-[(3R,4R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[2,6-dimethyl-4-[2-[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[2-[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid;propan-2-yl carbonochloridate;propan-2-yl (3R,4R)-3-[2-[3,5-dimethyl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?

tert-butyl 2-[4-[2-[(3R,4R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[2,6-dimethyl-4-[2-[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[2-[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid;propan-2-yl carbonochloridate;propan-2-yl (3R,4R)-3-[2-[3,5-dimethyl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate has a molecular weight of 2405.64 g/mol, XLogP of 29.64, 42 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[2-[(3R,4R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[2,6-dimethyl-4-[2-[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[2,6-dimethyl-4-[2-[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid;propan-2-yl carbonochloridate;propan-2-yl (3R,4R)-3-[2-[3,5-dimethyl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 158295146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).