(14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-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;dihydrochloride

C30H39Cl2F3N6O5S — CID 155677250

About (14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-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;dihydrochloride

(14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-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;dihydrochloride (PubChem CID 155677250) has the molecular formula C30H39Cl2F3N6O5S and a molecular weight of 723.65 g/mol. Its IUPAC name is (14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-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;dihydrochloride.

Molecular Properties

• Compound Name: (14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-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;dihydrochloride
• PubChem CID: 155677250
• Molecular Formula: C30H39Cl2F3N6O5S
• Molecular Weight: 723.65 g/mol
• Exact Mass: 722.20
• IUPAC Name: (14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-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;dihydrochloride
• SMILES: CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(N4CCC(OCCC5(C(F)(F)F)CC5)C4=O)nc3N1C2.Cl.Cl
• InChI: InChI=1S/C30H37F3N6O5S.2ClH/c1-28(2)17-19-5-4-14-34-22-6-3-7-24(35-22)45(42,43)37-26(40)20-8-9-23(36-25(20)39(28)18-19)38-15-10-21(27(38)41)44-16-13-29(11-12-29)30(31,32)33;;/h3,6-9,19,21H,4-5,10-18H2,1-2H3,(H,34,35)(H,37,40);2*1H/t19-,21?;;/m0../s1
• InChIKey: RAXDKBCDVULZDD-DAUSETMNSA-N
• XLogP: 5.10
• TPSA: 133.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.65
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-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;dihydrochloride?

The IUPAC name of (14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-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;dihydrochloride (CID 155677250) is (14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-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;dihydrochloride.

What is the SMILES notation for (14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-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;dihydrochloride?

The canonical SMILES for (14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-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;dihydrochloride is CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(N4CCC(OCCC5(C(F)(F)F)CC5)C4=O)nc3N1C2.Cl.Cl.

What is the InChIKey of (14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-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;dihydrochloride?

The InChIKey is RAXDKBCDVULZDD-DAUSETMNSA-N. The full InChI is InChI=1S/C30H37F3N6O5S.2ClH/c1-28(2)17-19-5-4-14-34-22-6-3-7-24(35-22)45(42,43)37-26(40)20-8-9-23(36-25(20)39(28)18-19)38-15-10-21(27(38)41)44-16-13-29(11-12-29)30(31,32)33;;/h3,6-9,19,21H,4-5,10-18H2,1-2H3,(H,34,35)(H,37,40);2*1H/t19-,21?;;/m0../s1.

What are the key properties of (14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-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;dihydrochloride?

(14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-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;dihydrochloride has a molecular weight of 723.65 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-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;dihydrochloride is sourced from PubChem (CID 155677250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).