1-benzyl-3-(3,3-dimethylbutyl)-4,4-dimethylpyrrolidin-2-one;1-benzyl-4,4-dimethylpyrrolidin-2-one;1-bromo-3,3-dimethylbutane;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-8-[3-(3,3-dimethylbutyl)-4,4-dimethyl-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3-(3,3-dimethylbutyl)-4,4-dimethylpyrrolidin-2-one;4,4-dimethylpyrrolidin-2-one;hydrochloride

C108H164BrCl2N15O11S2 — CID 158662552

About 1-benzyl-3-(3,3-dimethylbutyl)-4,4-dimethylpyrrolidin-2-one;1-benzyl-4,4-dimethylpyrrolidin-2-one;1-bromo-3,3-dimethylbutane;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-8-[3-(3,3-dimethylbutyl)-4,4-dimethyl-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3-(3,3-dimethylbutyl)-4,4-dimethylpyrrolidin-2-one;4,4-dimethylpyrrolidin-2-one;hydrochloride

1-benzyl-3-(3,3-dimethylbutyl)-4,4-dimethylpyrrolidin-2-one;1-benzyl-4,4-dimethylpyrrolidin-2-one;1-bromo-3,3-dimethylbutane;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-8-[3-(3,3-dimethylbutyl)-4,4-dimethyl-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3-(3,3-dimethylbutyl)-4,4-dimethylpyrrolidin-2-one;4,4-dimethylpyrrolidin-2-one;hydrochloride (PubChem CID 158662552) has the molecular formula C108H164BrCl2N15O11S2 and a molecular weight of 2063.54 g/mol. Its IUPAC name is 1-benzyl-3-(3,3-dimethylbutyl)-4,4-dimethylpyrrolidin-2-one;1-benzyl-4,4-dimethylpyrrolidin-2-one;1-bromo-3,3-dimethylbutane;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-8-[3-(3,3-dimethylbutyl)-4,4-dimethyl-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3-(3,3-dimethylbutyl)-4,4-dimethylpyrrolidin-2-one;4,4-dimethylpyrrolidin-2-one;hydrochloride.

Molecular Properties

• Compound Name: 1-benzyl-3-(3,3-dimethylbutyl)-4,4-dimethylpyrrolidin-2-one;1-benzyl-4,4-dimethylpyrrolidin-2-one;1-bromo-3,3-dimethylbutane;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-8-[3-(3,3-dimethylbutyl)-4,4-dimethyl-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3-(3,3-dimethylbutyl)-4,4-dimethylpyrrolidin-2-one;4,4-dimethylpyrrolidin-2-one;hydrochloride
• PubChem CID: 158662552
• Molecular Formula: C108H164BrCl2N15O11S2
• Molecular Weight: 2063.54 g/mol
• Exact Mass: 2060.07
• IUPAC Name: 1-benzyl-3-(3,3-dimethylbutyl)-4,4-dimethylpyrrolidin-2-one;1-benzyl-4,4-dimethylpyrrolidin-2-one;1-bromo-3,3-dimethylbutane;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-8-[3-(3,3-dimethylbutyl)-4,4-dimethyl-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3-(3,3-dimethylbutyl)-4,4-dimethylpyrrolidin-2-one;4,4-dimethylpyrrolidin-2-one;hydrochloride
• SMILES: CC(C)(C)CCBr.CC(C)(C)CCC1C(=O)N(Cc2ccccc2)CC1(C)C.CC(C)(C)CCC1C(=O)N(c2ccc3c(n2)N2C[C@@H](CCCNc4cccc(n4)S(=O)(=O)NC3=O)CC2(C)C)CC1(C)C.CC(C)(C)CCC1C(=O)NCC1(C)C.CC1(C)CC(=O)N(Cc2ccccc2)C1.CC1(C)CNC(=O)C1.CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Cl)nc3N1C2.Cl
• InChI: InChI=1S/C32H46N6O4S.C20H24ClN5O3S.C19H29NO.C13H17NO.C12H23NO.C6H13Br.C6H11NO.ClH/c1-30(2,3)16-15-23-29(40)37(20-31(23,4)5)25-14-13-22-27(35-25)38-19-21(18-32(38,6)7)10-9-17-33-24-11-8-12-26(34-24)43(41,42)36-28(22)39;1-20(2)11-13-5-4-10-22-16-6-3-7-17(24-16)30(28,29)25-19(27)14-8-9-15(21)23-18(14)26(20)12-13;1-18(2,3)12-11-16-17(21)20(14-19(16,4)5)13-15-9-7-6-8-10-15;1-13(2)8-12(15)14(10-13)9-11-6-4-3-5-7-11;1-11(2,3)7-6-9-10(14)13-8-12(9,4)5;1-6(2,3)4-5-7;1-6(2)3-5(8)7-4-6;/h8,11-14,21,23H,9-10,15-20H2,1-7H3,(H,33,34)(H,36,39);3,6-9,13H,4-5,10-12H2,1-2H3,(H,22,24)(H,25,27);6-10,16H,11-14H2,1-5H3;3-7H,8-10H2,1-2H3;9H,6-8H2,1-5H3,(H,13,14);4-5H2,1-3H3;3-4H2,1-2H3,(H,7,8);1H/t21-,23?;13-;;;;;;/m00....../s1
• InChIKey: FFSMBKXYLFIMLI-LLGXXZNVSA-N
• XLogP: 21.58
• TPSA: 327.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2063.54
LogP ≤ 5	21.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3,3-dimethylbutyl)-4,4-dimethylpyrrolidin-2-one;1-benzyl-4,4-dimethylpyrrolidin-2-one;1-bromo-3,3-dimethylbutane;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-8-[3-(3,3-dimethylbutyl)-4,4-dimethyl-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3-(3,3-dimethylbutyl)-4,4-dimethylpyrrolidin-2-one;4,4-dimethylpyrrolidin-2-one;hydrochloride?

The IUPAC name of 1-benzyl-3-(3,3-dimethylbutyl)-4,4-dimethylpyrrolidin-2-one;1-benzyl-4,4-dimethylpyrrolidin-2-one;1-bromo-3,3-dimethylbutane;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-8-[3-(3,3-dimethylbutyl)-4,4-dimethyl-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3-(3,3-dimethylbutyl)-4,4-dimethylpyrrolidin-2-one;4,4-dimethylpyrrolidin-2-one;hydrochloride (CID 158662552) is 1-benzyl-3-(3,3-dimethylbutyl)-4,4-dimethylpyrrolidin-2-one;1-benzyl-4,4-dimethylpyrrolidin-2-one;1-bromo-3,3-dimethylbutane;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-8-[3-(3,3-dimethylbutyl)-4,4-dimethyl-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3-(3,3-dimethylbutyl)-4,4-dimethylpyrrolidin-2-one;4,4-dimethylpyrrolidin-2-one;hydrochloride.

What is the SMILES notation for 1-benzyl-3-(3,3-dimethylbutyl)-4,4-dimethylpyrrolidin-2-one;1-benzyl-4,4-dimethylpyrrolidin-2-one;1-bromo-3,3-dimethylbutane;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-8-[3-(3,3-dimethylbutyl)-4,4-dimethyl-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3-(3,3-dimethylbutyl)-4,4-dimethylpyrrolidin-2-one;4,4-dimethylpyrrolidin-2-one;hydrochloride?

The canonical SMILES for 1-benzyl-3-(3,3-dimethylbutyl)-4,4-dimethylpyrrolidin-2-one;1-benzyl-4,4-dimethylpyrrolidin-2-one;1-bromo-3,3-dimethylbutane;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-8-[3-(3,3-dimethylbutyl)-4,4-dimethyl-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3-(3,3-dimethylbutyl)-4,4-dimethylpyrrolidin-2-one;4,4-dimethylpyrrolidin-2-one;hydrochloride is CC(C)(C)CCBr.CC(C)(C)CCC1C(=O)N(Cc2ccccc2)CC1(C)C.CC(C)(C)CCC1C(=O)N(c2ccc3c(n2)N2C[C@@H](CCCNc4cccc(n4)S(=O)(=O)NC3=O)CC2(C)C)CC1(C)C.CC(C)(C)CCC1C(=O)NCC1(C)C.CC1(C)CC(=O)N(Cc2ccccc2)C1.CC1(C)CNC(=O)C1.CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Cl)nc3N1C2.Cl.

What is the InChIKey of 1-benzyl-3-(3,3-dimethylbutyl)-4,4-dimethylpyrrolidin-2-one;1-benzyl-4,4-dimethylpyrrolidin-2-one;1-bromo-3,3-dimethylbutane;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-8-[3-(3,3-dimethylbutyl)-4,4-dimethyl-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3-(3,3-dimethylbutyl)-4,4-dimethylpyrrolidin-2-one;4,4-dimethylpyrrolidin-2-one;hydrochloride?

The InChIKey is FFSMBKXYLFIMLI-LLGXXZNVSA-N. The full InChI is InChI=1S/C32H46N6O4S.C20H24ClN5O3S.C19H29NO.C13H17NO.C12H23NO.C6H13Br.C6H11NO.ClH/c1-30(2,3)16-15-23-29(40)37(20-31(23,4)5)25-14-13-22-27(35-25)38-19-21(18-32(38,6)7)10-9-17-33-24-11-8-12-26(34-24)43(41,42)36-28(22)39;1-20(2)11-13-5-4-10-22-16-6-3-7-17(24-16)30(28,29)25-19(27)14-8-9-15(21)23-18(14)26(20)12-13;1-18(2,3)12-11-16-17(21)20(14-19(16,4)5)13-15-9-7-6-8-10-15;1-13(2)8-12(15)14(10-13)9-11-6-4-3-5-7-11;1-11(2,3)7-6-9-10(14)13-8-12(9,4)5;1-6(2,3)4-5-7;1-6(2)3-5(8)7-4-6;/h8,11-14,21,23H,9-10,15-20H2,1-7H3,(H,33,34)(H,36,39);3,6-9,13H,4-5,10-12H2,1-2H3,(H,22,24)(H,25,27);6-10,16H,11-14H2,1-5H3;3-7H,8-10H2,1-2H3;9H,6-8H2,1-5H3,(H,13,14);4-5H2,1-3H3;3-4H2,1-2H3,(H,7,8);1H/t21-,23?;13-;;;;;;/m00....../s1.

What are the key properties of 1-benzyl-3-(3,3-dimethylbutyl)-4,4-dimethylpyrrolidin-2-one;1-benzyl-4,4-dimethylpyrrolidin-2-one;1-bromo-3,3-dimethylbutane;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-8-[3-(3,3-dimethylbutyl)-4,4-dimethyl-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3-(3,3-dimethylbutyl)-4,4-dimethylpyrrolidin-2-one;4,4-dimethylpyrrolidin-2-one;hydrochloride?

1-benzyl-3-(3,3-dimethylbutyl)-4,4-dimethylpyrrolidin-2-one;1-benzyl-4,4-dimethylpyrrolidin-2-one;1-bromo-3,3-dimethylbutane;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-8-[3-(3,3-dimethylbutyl)-4,4-dimethyl-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3-(3,3-dimethylbutyl)-4,4-dimethylpyrrolidin-2-one;4,4-dimethylpyrrolidin-2-one;hydrochloride has a molecular weight of 2063.54 g/mol, XLogP of 21.58, 12 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-(3,3-dimethylbutyl)-4,4-dimethylpyrrolidin-2-one;1-benzyl-4,4-dimethylpyrrolidin-2-one;1-bromo-3,3-dimethylbutane;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-8-[3-(3,3-dimethylbutyl)-4,4-dimethyl-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3-(3,3-dimethylbutyl)-4,4-dimethylpyrrolidin-2-one;4,4-dimethylpyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 158662552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).