4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;4-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;3-(3,3-dimethylbutyl)pyrrolidin-2-one

C56H81ClN12O8S2 — CID 158327800

About 4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;4-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;3-(3,3-dimethylbutyl)pyrrolidin-2-one

4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;4-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;3-(3,3-dimethylbutyl)pyrrolidin-2-one (PubChem CID 158327800) has the molecular formula C56H81ClN12O8S2 and a molecular weight of 1149.93 g/mol. Its IUPAC name is 4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;4-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;3-(3,3-dimethylbutyl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;4-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;3-(3,3-dimethylbutyl)pyrrolidin-2-one
• PubChem CID: 158327800
• Molecular Formula: C56H81ClN12O8S2
• Molecular Weight: 1149.93 g/mol
• Exact Mass: 1148.54
• IUPAC Name: 4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;4-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;3-(3,3-dimethylbutyl)pyrrolidin-2-one
• SMILES: CC(C)(C)CCC1CCN(c2ccc3c(n2)N2CC(CCCn4ccc(n4)S(=O)(=O)NC3=O)CC2(C)C)C1=O.CC(C)(C)CCC1CCNC1=O.CC1(C)CC2CCCn3ccc(n3)S(=O)(=O)NC(=O)c3ccc(Cl)nc3N1C2
• InChI: InChI=1S/C28H40N6O4S.C18H22ClN5O3S.C10H19NO/c1-27(2,3)13-10-20-11-16-33(26(20)36)22-9-8-21-24(29-22)34-18-19(17-28(34,4)5)7-6-14-32-15-12-23(30-32)39(37,38)31-25(21)35;1-18(2)10-12-4-3-8-23-9-7-15(21-23)28(26,27)22-17(25)13-5-6-14(19)20-16(13)24(18)11-12;1-10(2,3)6-4-8-5-7-11-9(8)12/h8-9,12,15,19-20H,6-7,10-11,13-14,16-18H2,1-5H3,(H,31,35);5-7,9,12H,3-4,8,10-11H2,1-2H3,(H,22,25);8H,4-7H2,1-3H3,(H,11,12)
• InChIKey: GPPXOSVQSMPKGG-UHFFFAOYSA-N
• XLogP: 8.37
• TPSA: 243.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 5
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1149.93
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;4-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;3-(3,3-dimethylbutyl)pyrrolidin-2-one?

The IUPAC name of 4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;4-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;3-(3,3-dimethylbutyl)pyrrolidin-2-one (CID 158327800) is 4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;4-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;3-(3,3-dimethylbutyl)pyrrolidin-2-one.

What is the SMILES notation for 4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;4-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;3-(3,3-dimethylbutyl)pyrrolidin-2-one?

The canonical SMILES for 4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;4-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;3-(3,3-dimethylbutyl)pyrrolidin-2-one is CC(C)(C)CCC1CCN(c2ccc3c(n2)N2CC(CCCn4ccc(n4)S(=O)(=O)NC3=O)CC2(C)C)C1=O.CC(C)(C)CCC1CCNC1=O.CC1(C)CC2CCCn3ccc(n3)S(=O)(=O)NC(=O)c3ccc(Cl)nc3N1C2.

What is the InChIKey of 4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;4-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;3-(3,3-dimethylbutyl)pyrrolidin-2-one?

The InChIKey is GPPXOSVQSMPKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N6O4S.C18H22ClN5O3S.C10H19NO/c1-27(2,3)13-10-20-11-16-33(26(20)36)22-9-8-21-24(29-22)34-18-19(17-28(34,4)5)7-6-14-32-15-12-23(30-32)39(37,38)31-25(21)35;1-18(2)10-12-4-3-8-23-9-7-15(21-23)28(26,27)22-17(25)13-5-6-14(19)20-16(13)24(18)11-12;1-10(2,3)6-4-8-5-7-11-9(8)12/h8-9,12,15,19-20H,6-7,10-11,13-14,16-18H2,1-5H3,(H,31,35);5-7,9,12H,3-4,8,10-11H2,1-2H3,(H,22,25);8H,4-7H2,1-3H3,(H,11,12).

What are the key properties of 4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;4-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;3-(3,3-dimethylbutyl)pyrrolidin-2-one?

4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;4-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;3-(3,3-dimethylbutyl)pyrrolidin-2-one has a molecular weight of 1149.93 g/mol, XLogP of 8.37, 5 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;4-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;3-(3,3-dimethylbutyl)pyrrolidin-2-one is sourced from PubChem (CID 158327800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).