(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;1-chloro-4,4-dimethylpentane;(14S)-8-[3-(4,4-dimethylpentyl)-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-(4,4-dimethylpentyl)pyrrolidin-2-one;methane;pyrrolidin-2-one

C74H115Cl2N13O9S2 — CID 159006183

About (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;1-chloro-4,4-dimethylpentane;(14S)-8-[3-(4,4-dimethylpentyl)-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-(4,4-dimethylpentyl)pyrrolidin-2-one;methane;pyrrolidin-2-one

(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;1-chloro-4,4-dimethylpentane;(14S)-8-[3-(4,4-dimethylpentyl)-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-(4,4-dimethylpentyl)pyrrolidin-2-one;methane;pyrrolidin-2-one (PubChem CID 159006183) has the molecular formula C74H115Cl2N13O9S2 and a molecular weight of 1465.86 g/mol. Its IUPAC name is (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;1-chloro-4,4-dimethylpentane;(14S)-8-[3-(4,4-dimethylpentyl)-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-(4,4-dimethylpentyl)pyrrolidin-2-one;methane;pyrrolidin-2-one.

Molecular Properties

• Compound Name: (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;1-chloro-4,4-dimethylpentane;(14S)-8-[3-(4,4-dimethylpentyl)-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-(4,4-dimethylpentyl)pyrrolidin-2-one;methane;pyrrolidin-2-one
• PubChem CID: 159006183
• Molecular Formula: C74H115Cl2N13O9S2
• Molecular Weight: 1465.86 g/mol
• Exact Mass: 1463.78
• IUPAC Name: (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;1-chloro-4,4-dimethylpentane;(14S)-8-[3-(4,4-dimethylpentyl)-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-(4,4-dimethylpentyl)pyrrolidin-2-one;methane;pyrrolidin-2-one
• SMILES: C.CC(C)(C)CCCC1CCN(c2ccc3c(n2)N2C[C@@H](CCCNc4cccc(n4)S(=O)(=O)NC3=O)CC2(C)C)C1=O.CC(C)(C)CCCC1CCNC1=O.CC(C)(C)CCCCl.CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Cl)nc3N1C2.O=C1CCCN1
• InChI: InChI=1S/C31H44N6O4S.C20H24ClN5O3S.C11H21NO.C7H15Cl.C4H7NO.CH4/c1-30(2,3)16-7-10-22-15-18-36(29(22)39)25-14-13-23-27(34-25)37-20-21(19-31(37,4)5)9-8-17-32-24-11-6-12-26(33-24)42(40,41)35-28(23)38;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;1-11(2,3)7-4-5-9-6-8-12-10(9)13;1-7(2,3)5-4-6-8;6-4-2-1-3-5-4;/h6,11-14,21-22H,7-10,15-20H2,1-5H3,(H,32,33)(H,35,38);3,6-9,13H,4-5,10-12H2,1-2H3,(H,22,24)(H,25,27);9H,4-8H2,1-3H3,(H,12,13);4-6H2,1-3H3;1-3H2,(H,5,6);1H4/t21-,22?;13-;;;;/m00..../s1
• InChIKey: JRYGJDMPORRZGQ-WZHXCPHISA-N
• XLogP: 13.96
• TPSA: 287.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1465.86
LogP ≤ 5	13.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

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 (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;1-chloro-4,4-dimethylpentane;(14S)-8-[3-(4,4-dimethylpentyl)-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-(4,4-dimethylpentyl)pyrrolidin-2-one;methane;pyrrolidin-2-one?

The IUPAC name of (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;1-chloro-4,4-dimethylpentane;(14S)-8-[3-(4,4-dimethylpentyl)-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-(4,4-dimethylpentyl)pyrrolidin-2-one;methane;pyrrolidin-2-one (CID 159006183) is (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;1-chloro-4,4-dimethylpentane;(14S)-8-[3-(4,4-dimethylpentyl)-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-(4,4-dimethylpentyl)pyrrolidin-2-one;methane;pyrrolidin-2-one.

What is the SMILES notation for (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;1-chloro-4,4-dimethylpentane;(14S)-8-[3-(4,4-dimethylpentyl)-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-(4,4-dimethylpentyl)pyrrolidin-2-one;methane;pyrrolidin-2-one?

The canonical SMILES for (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;1-chloro-4,4-dimethylpentane;(14S)-8-[3-(4,4-dimethylpentyl)-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-(4,4-dimethylpentyl)pyrrolidin-2-one;methane;pyrrolidin-2-one is C.CC(C)(C)CCCC1CCN(c2ccc3c(n2)N2C[C@@H](CCCNc4cccc(n4)S(=O)(=O)NC3=O)CC2(C)C)C1=O.CC(C)(C)CCCC1CCNC1=O.CC(C)(C)CCCCl.CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Cl)nc3N1C2.O=C1CCCN1.

What is the InChIKey of (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;1-chloro-4,4-dimethylpentane;(14S)-8-[3-(4,4-dimethylpentyl)-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-(4,4-dimethylpentyl)pyrrolidin-2-one;methane;pyrrolidin-2-one?

The InChIKey is JRYGJDMPORRZGQ-WZHXCPHISA-N. The full InChI is InChI=1S/C31H44N6O4S.C20H24ClN5O3S.C11H21NO.C7H15Cl.C4H7NO.CH4/c1-30(2,3)16-7-10-22-15-18-36(29(22)39)25-14-13-23-27(34-25)37-20-21(19-31(37,4)5)9-8-17-32-24-11-6-12-26(33-24)42(40,41)35-28(23)38;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;1-11(2,3)7-4-5-9-6-8-12-10(9)13;1-7(2,3)5-4-6-8;6-4-2-1-3-5-4;/h6,11-14,21-22H,7-10,15-20H2,1-5H3,(H,32,33)(H,35,38);3,6-9,13H,4-5,10-12H2,1-2H3,(H,22,24)(H,25,27);9H,4-8H2,1-3H3,(H,12,13);4-6H2,1-3H3;1-3H2,(H,5,6);1H4/t21-,22?;13-;;;;/m00..../s1.

What are the key properties of (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;1-chloro-4,4-dimethylpentane;(14S)-8-[3-(4,4-dimethylpentyl)-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-(4,4-dimethylpentyl)pyrrolidin-2-one;methane;pyrrolidin-2-one?

(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;1-chloro-4,4-dimethylpentane;(14S)-8-[3-(4,4-dimethylpentyl)-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-(4,4-dimethylpentyl)pyrrolidin-2-one;methane;pyrrolidin-2-one has a molecular weight of 1465.86 g/mol, XLogP of 13.96, 9 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (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;1-chloro-4,4-dimethylpentane;(14S)-8-[3-(4,4-dimethylpentyl)-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-(4,4-dimethylpentyl)pyrrolidin-2-one;methane;pyrrolidin-2-one is sourced from PubChem (CID 159006183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).