(14S)-12,12-dimethyl-2,2-dioxo-8-[(3S)-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

C30H37F3N6O5S — CID 139400254

IUPAC(14S)-12,12-dimethyl-2,2-dioxo-8-[(3S)-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
SMILESCC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(N4CC[C@H](OCCC5(C(F)(F)F)CC5)C4=O)nc3N1C2
InChIInChI=1S/C30H37F3N6O5S/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)/t19-,21-/m0/s1
InChIKeyMFBGGLGENXKEJB-FPOVZHCZSA-N
MW650.72 g/mol
LogP4.26
Rot. Bonds5

About (14S)-12,12-dimethyl-2,2-dioxo-8-[(3S)-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

(14S)-12,12-dimethyl-2,2-dioxo-8-[(3S)-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 (PubChem CID 139400254) has the molecular formula C30H37F3N6O5S and a molecular weight of 650.72 g/mol. Its IUPAC name is (14S)-12,12-dimethyl-2,2-dioxo-8-[(3S)-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.

Molecular Properties

Compound Name(14S)-12,12-dimethyl-2,2-dioxo-8-[(3S)-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
PubChem CID139400254
Molecular FormulaC30H37F3N6O5S
Molecular Weight650.72 g/mol
Exact Mass650.25
IUPAC Name(14S)-12,12-dimethyl-2,2-dioxo-8-[(3S)-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
SMILESCC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(N4CC[C@H](OCCC5(C(F)(F)F)CC5)C4=O)nc3N1C2
InChIInChI=1S/C30H37F3N6O5S/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)/t19-,21-/m0/s1
InChIKeyMFBGGLGENXKEJB-FPOVZHCZSA-N
XLogP4.26
TPSA133.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.72
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (14S)-12,12-dimethyl-2,2-dioxo-8-[(3S)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14S)-12,12-dimethyl-2,2-dioxo-8-[(3S)-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?
The IUPAC name of (14S)-12,12-dimethyl-2,2-dioxo-8-[(3S)-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 (CID 139400254) is (14S)-12,12-dimethyl-2,2-dioxo-8-[(3S)-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.
What is the SMILES notation for (14S)-12,12-dimethyl-2,2-dioxo-8-[(3S)-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?
The canonical SMILES for (14S)-12,12-dimethyl-2,2-dioxo-8-[(3S)-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 is CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(N4CC[C@H](OCCC5(C(F)(F)F)CC5)C4=O)nc3N1C2.
What is the InChIKey of (14S)-12,12-dimethyl-2,2-dioxo-8-[(3S)-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?
The InChIKey is MFBGGLGENXKEJB-FPOVZHCZSA-N. The full InChI is InChI=1S/C30H37F3N6O5S/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)/t19-,21-/m0/s1.
What are the key properties of (14S)-12,12-dimethyl-2,2-dioxo-8-[(3S)-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?
(14S)-12,12-dimethyl-2,2-dioxo-8-[(3S)-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 has a molecular weight of 650.72 g/mol, XLogP of 4.26, 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-[(3S)-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 is sourced from PubChem (CID 139400254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).