benzyl 3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;pentyl 3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl 3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;bis(propan-2-yl 3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate)

C154H187N5O25S5 — CID 157177920

About benzyl 3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;pentyl 3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl 3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;bis(propan-2-yl 3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate)

benzyl 3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;pentyl 3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl 3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;bis(propan-2-yl 3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate) (PubChem CID 157177920) has the molecular formula C154H187N5O25S5 and a molecular weight of 2668.53 g/mol. Its IUPAC name is benzyl 3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;pentyl 3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl 3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;bis(propan-2-yl 3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate).

Molecular Properties

• Compound Name: benzyl 3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;pentyl 3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl 3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;bis(propan-2-yl 3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate)
• PubChem CID: 157177920
• Molecular Formula: C154H187N5O25S5
• Molecular Weight: 2668.53 g/mol
• Exact Mass: 2666.21
• IUPAC Name: benzyl 3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;pentyl 3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl 3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;bis(propan-2-yl 3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate)
• SMILES: CCCCCOC(=O)N1CC(C(=O)c2ccc(SC)cc2)C(c2cc(C)c(OC(C)(C)C(C)=O)c(C)c2)C1.CSc1ccc(C(=O)C2CN(C(=O)OC(C)C)CC2c2cc(C)c(OC(C)(C)C(C)=O)c(C)c2)cc1.CSc1ccc(C(=O)C2CN(C(=O)OC(C)C)CC2c2cc(C)c(OC(C)(C)C(C)=O)c(C)c2)cc1.CSc1ccc(C(=O)C2CN(C(=O)OCc3ccccc3)CC2c2cc(C)c(OC(C)(C)C(C)=O)c(C)c2)cc1.CSc1ccc(C(=O)C2CN(C(=O)Oc3ccccc3)CC2c2cc(C)c(OC(C)(C)C(C)=O)c(C)c2)cc1
• InChI: InChI=1S/C33H37NO5S.C32H35NO5S.C31H41NO5S.2C29H37NO5S/c1-21-16-26(17-22(2)31(21)39-33(4,5)23(3)35)28-18-34(32(37)38-20-24-10-8-7-9-11-24)19-29(28)30(36)25-12-14-27(40-6)15-13-25;1-20-16-24(17-21(2)30(20)38-32(4,5)22(3)34)27-18-33(31(36)37-25-10-8-7-9-11-25)19-28(27)29(35)23-12-14-26(39-6)15-13-23;1-8-9-10-15-36-30(35)32-18-26(27(19-32)28(34)23-11-13-25(38-7)14-12-23)24-16-20(2)29(21(3)17-24)37-31(5,6)22(4)33;2*1-17(2)34-28(33)30-15-24(25(16-30)26(32)21-9-11-23(36-8)12-10-21)22-13-18(3)27(19(4)14-22)35-29(6,7)20(5)31/h7-17,28-29H,18-20H2,1-6H3;7-17,27-28H,18-19H2,1-6H3;11-14,16-17,26-27H,8-10,15,18-19H2,1-7H3;2*9-14,17,24-25H,15-16H2,1-8H3
• InChIKey: AOFSKJUPRMIYRE-UHFFFAOYSA-N
• XLogP: 33.30
• TPSA: 364.55 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 44
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2668.53
LogP ≤ 5	33.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;pentyl 3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl 3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;bis(propan-2-yl 3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate)?

The IUPAC name of benzyl 3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;pentyl 3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl 3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;bis(propan-2-yl 3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate) (CID 157177920) is benzyl 3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;pentyl 3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl 3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;bis(propan-2-yl 3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate).

What is the SMILES notation for benzyl 3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;pentyl 3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl 3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;bis(propan-2-yl 3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate)?

The canonical SMILES for benzyl 3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;pentyl 3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl 3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;bis(propan-2-yl 3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate) is CCCCCOC(=O)N1CC(C(=O)c2ccc(SC)cc2)C(c2cc(C)c(OC(C)(C)C(C)=O)c(C)c2)C1.CSc1ccc(C(=O)C2CN(C(=O)OC(C)C)CC2c2cc(C)c(OC(C)(C)C(C)=O)c(C)c2)cc1.CSc1ccc(C(=O)C2CN(C(=O)OC(C)C)CC2c2cc(C)c(OC(C)(C)C(C)=O)c(C)c2)cc1.CSc1ccc(C(=O)C2CN(C(=O)OCc3ccccc3)CC2c2cc(C)c(OC(C)(C)C(C)=O)c(C)c2)cc1.CSc1ccc(C(=O)C2CN(C(=O)Oc3ccccc3)CC2c2cc(C)c(OC(C)(C)C(C)=O)c(C)c2)cc1.

What is the InChIKey of benzyl 3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;pentyl 3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl 3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;bis(propan-2-yl 3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate)?

The InChIKey is AOFSKJUPRMIYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37NO5S.C32H35NO5S.C31H41NO5S.2C29H37NO5S/c1-21-16-26(17-22(2)31(21)39-33(4,5)23(3)35)28-18-34(32(37)38-20-24-10-8-7-9-11-24)19-29(28)30(36)25-12-14-27(40-6)15-13-25;1-20-16-24(17-21(2)30(20)38-32(4,5)22(3)34)27-18-33(31(36)37-25-10-8-7-9-11-25)19-28(27)29(35)23-12-14-26(39-6)15-13-23;1-8-9-10-15-36-30(35)32-18-26(27(19-32)28(34)23-11-13-25(38-7)14-12-23)24-16-20(2)29(21(3)17-24)37-31(5,6)22(4)33;2*1-17(2)34-28(33)30-15-24(25(16-30)26(32)21-9-11-23(36-8)12-10-21)22-13-18(3)27(19(4)14-22)35-29(6,7)20(5)31/h7-17,28-29H,18-20H2,1-6H3;7-17,27-28H,18-19H2,1-6H3;11-14,16-17,26-27H,8-10,15,18-19H2,1-7H3;2*9-14,17,24-25H,15-16H2,1-8H3.

What are the key properties of benzyl 3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;pentyl 3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl 3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;bis(propan-2-yl 3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate)?

benzyl 3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;pentyl 3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl 3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;bis(propan-2-yl 3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate) has a molecular weight of 2668.53 g/mol, XLogP of 33.30, 44 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;pentyl 3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl 3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;bis(propan-2-yl 3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate) is sourced from PubChem (CID 157177920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).