tert-butyl 2-[4-[2-[(3R,4R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[2-[(3R,4R)-1-methoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[2-[(3S,4S)-1-methoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;methyl carbonochloridate;methyl (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

C127H163ClN4O24S4 — CID 158371023

About tert-butyl 2-[4-[2-[(3R,4R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[2-[(3R,4R)-1-methoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[2-[(3S,4S)-1-methoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;methyl carbonochloridate;methyl (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-[4-[2-[(3R,4R)-1-methoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[2-[(3S,4S)-1-methoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;methyl carbonochloridate;methyl (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 158371023) has the molecular formula C127H163ClN4O24S4 and a molecular weight of 2293.43 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-[4-[2-[(3R,4R)-1-methoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[2-[(3S,4S)-1-methoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;methyl carbonochloridate;methyl (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-[4-[2-[(3R,4R)-1-methoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[2-[(3S,4S)-1-methoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;methyl carbonochloridate;methyl (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: 158371023
• Molecular Formula: C127H163ClN4O24S4
• Molecular Weight: 2293.43 g/mol
• Exact Mass: 2291.02
• IUPAC Name: tert-butyl 2-[4-[2-[(3R,4R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[2-[(3R,4R)-1-methoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[2-[(3S,4S)-1-methoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;methyl carbonochloridate;methyl (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: COC(=O)Cl.COC(=O)N1C[C@@H](CCc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)[C@H](C(=O)c2ccc(SC)cc2)C1.COC(=O)N1C[C@H](CCc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)[C@@H](C(=O)c2ccc(SC)cc2)C1.COC(=O)N1C[C@H](CCc2cc(C)c(OC(C)(C)C(=O)OC(C)(C)C)c(C)c2)[C@@H](C(=O)c2ccc(SC)cc2)C1.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.C32H43NO6S.2C28H35NO6S.C2H3ClO2/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;1-20-16-22(17-21(2)28(20)38-32(6,7)29(35)39-31(3,4)5)10-11-24-18-33(30(36)37-8)19-26(24)27(34)23-12-14-25(40-9)15-13-23;2*1-17-13-19(14-18(2)25(17)35-28(3,4)26(31)32)7-8-21-15-29(27(33)34-5)16-23(21)24(30)20-9-11-22(36-6)12-10-20;1-5-2(3)4/h9-13,16-21,30,32H,14-15,22-24H2,1-8H3;12-17,24,26H,10-11,18-19H2,1-9H3;2*9-14,21,23H,7-8,15-16H2,1-6H3,(H,31,32);1H3/t30-,32-;24-,26-;2*21-,23-;/m0010./s1
• InChIKey: GUPOTTYDZFONQO-UWXCOVTESA-N
• XLogP: 26.53
• TPSA: 350.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 27
• Rotatable Bonds: 38
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2293.43
LogP ≤ 5	26.53
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-[4-[2-[(3R,4R)-1-methoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[2-[(3S,4S)-1-methoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;methyl carbonochloridate;methyl (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-[4-[2-[(3R,4R)-1-methoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[2-[(3S,4S)-1-methoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;methyl carbonochloridate;methyl (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 158371023) is tert-butyl 2-[4-[2-[(3R,4R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[2-[(3R,4R)-1-methoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[2-[(3S,4S)-1-methoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;methyl carbonochloridate;methyl (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-[4-[2-[(3R,4R)-1-methoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[2-[(3S,4S)-1-methoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;methyl carbonochloridate;methyl (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-[4-[2-[(3R,4R)-1-methoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[2-[(3S,4S)-1-methoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;methyl carbonochloridate;methyl (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 COC(=O)Cl.COC(=O)N1C[C@@H](CCc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)[C@H](C(=O)c2ccc(SC)cc2)C1.COC(=O)N1C[C@H](CCc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)[C@@H](C(=O)c2ccc(SC)cc2)C1.COC(=O)N1C[C@H](CCc2cc(C)c(OC(C)(C)C(=O)OC(C)(C)C)c(C)c2)[C@@H](C(=O)c2ccc(SC)cc2)C1.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-[4-[2-[(3R,4R)-1-methoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[2-[(3S,4S)-1-methoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;methyl carbonochloridate;methyl (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 GUPOTTYDZFONQO-UWXCOVTESA-N. The full InChI is InChI=1S/C37H47NO4S.C32H43NO6S.2C28H35NO6S.C2H3ClO2/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;1-20-16-22(17-21(2)28(20)38-32(6,7)29(35)39-31(3,4)5)10-11-24-18-33(30(36)37-8)19-26(24)27(34)23-12-14-25(40-9)15-13-23;2*1-17-13-19(14-18(2)25(17)35-28(3,4)26(31)32)7-8-21-15-29(27(33)34-5)16-23(21)24(30)20-9-11-22(36-6)12-10-20;1-5-2(3)4/h9-13,16-21,30,32H,14-15,22-24H2,1-8H3;12-17,24,26H,10-11,18-19H2,1-9H3;2*9-14,21,23H,7-8,15-16H2,1-6H3,(H,31,32);1H3/t30-,32-;24-,26-;2*21-,23-;/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-[4-[2-[(3R,4R)-1-methoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[2-[(3S,4S)-1-methoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;methyl carbonochloridate;methyl (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-[4-[2-[(3R,4R)-1-methoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[2-[(3S,4S)-1-methoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;methyl carbonochloridate;methyl (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 2293.43 g/mol, XLogP of 26.53, 38 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-[4-[2-[(3R,4R)-1-methoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;2-[4-[2-[(3S,4S)-1-methoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;methyl carbonochloridate;methyl (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 158371023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).