(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)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethyl]-2-oxoimidazolidin-1-yl]-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-[2-(1-methylcyclopropyl)ethyl]imidazolidin-2-one

C58H79ClN14O8S2 — CID 158057022

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;(14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethyl]-2-oxoimidazolidin-1-yl]-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-[2-(1-methylcyclopropyl)ethyl]imidazolidin-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;(14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethyl]-2-oxoimidazolidin-1-yl]-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-[2-(1-methylcyclopropyl)ethyl]imidazolidin-2-one (PubChem CID 158057022) has the molecular formula C58H79ClN14O8S2 and a molecular weight of 1199.95 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;(14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethyl]-2-oxoimidazolidin-1-yl]-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-[2-(1-methylcyclopropyl)ethyl]imidazolidin-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;(14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethyl]-2-oxoimidazolidin-1-yl]-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-[2-(1-methylcyclopropyl)ethyl]imidazolidin-2-one
• PubChem CID: 158057022
• Molecular Formula: C58H79ClN14O8S2
• Molecular Weight: 1199.95 g/mol
• Exact Mass: 1198.53
• 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;(14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethyl]-2-oxoimidazolidin-1-yl]-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-[2-(1-methylcyclopropyl)ethyl]imidazolidin-2-one
• SMILES: CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Cl)nc3N1C2.CC1(CCN2CCN(c3ccc4c(n3)N3C[C@@H](CCCNc5cccc(n5)S(=O)(=O)NC4=O)CC3(C)C)C2=O)CC1.CC1(CCN2CCNC2=O)CC1
• InChI: InChI=1S/C29H39N7O4S.C20H24ClN5O3S.C9H16N2O/c1-28(2)18-20-6-5-14-30-22-7-4-8-24(31-22)41(39,40)33-26(37)21-9-10-23(32-25(21)36(28)19-20)35-17-16-34(27(35)38)15-13-29(3)11-12-29;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;1-9(2-3-9)4-6-11-7-5-10-8(11)12/h4,7-10,20H,5-6,11-19H2,1-3H3,(H,30,31)(H,33,37);3,6-9,13H,4-5,10-12H2,1-2H3,(H,22,24)(H,25,27);2-7H2,1H3,(H,10,12)/t20-;13-;/m00./s1
• InChIKey: FKEHQXXKAIKUKT-STSLMOMBSA-N
• XLogP: 8.10
• TPSA: 264.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1199.95
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	5
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 (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)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethyl]-2-oxoimidazolidin-1-yl]-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-[2-(1-methylcyclopropyl)ethyl]imidazolidin-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;(14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethyl]-2-oxoimidazolidin-1-yl]-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-[2-(1-methylcyclopropyl)ethyl]imidazolidin-2-one (CID 158057022) 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;(14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethyl]-2-oxoimidazolidin-1-yl]-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-[2-(1-methylcyclopropyl)ethyl]imidazolidin-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;(14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethyl]-2-oxoimidazolidin-1-yl]-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-[2-(1-methylcyclopropyl)ethyl]imidazolidin-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;(14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethyl]-2-oxoimidazolidin-1-yl]-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-[2-(1-methylcyclopropyl)ethyl]imidazolidin-2-one is CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Cl)nc3N1C2.CC1(CCN2CCN(c3ccc4c(n3)N3C[C@@H](CCCNc5cccc(n5)S(=O)(=O)NC4=O)CC3(C)C)C2=O)CC1.CC1(CCN2CCNC2=O)CC1.

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;(14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethyl]-2-oxoimidazolidin-1-yl]-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-[2-(1-methylcyclopropyl)ethyl]imidazolidin-2-one?

The InChIKey is FKEHQXXKAIKUKT-STSLMOMBSA-N. The full InChI is InChI=1S/C29H39N7O4S.C20H24ClN5O3S.C9H16N2O/c1-28(2)18-20-6-5-14-30-22-7-4-8-24(31-22)41(39,40)33-26(37)21-9-10-23(32-25(21)36(28)19-20)35-17-16-34(27(35)38)15-13-29(3)11-12-29;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;1-9(2-3-9)4-6-11-7-5-10-8(11)12/h4,7-10,20H,5-6,11-19H2,1-3H3,(H,30,31)(H,33,37);3,6-9,13H,4-5,10-12H2,1-2H3,(H,22,24)(H,25,27);2-7H2,1H3,(H,10,12)/t20-;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;(14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethyl]-2-oxoimidazolidin-1-yl]-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-[2-(1-methylcyclopropyl)ethyl]imidazolidin-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;(14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethyl]-2-oxoimidazolidin-1-yl]-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-[2-(1-methylcyclopropyl)ethyl]imidazolidin-2-one has a molecular weight of 1199.95 g/mol, XLogP of 8.10, 7 rotatable bonds, 5 hydrogen bond donors, and 16 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;(14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethyl]-2-oxoimidazolidin-1-yl]-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-[2-(1-methylcyclopropyl)ethyl]imidazolidin-2-one is sourced from PubChem (CID 158057022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).