(14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazolidin-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

C28H36F3N7O4S — CID 139400190

IUPAC(14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazolidin-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(N4CCN(CC(C)(C)C(F)(F)F)C4=O)nc3N1C2
InChIInChI=1S/C28H36F3N7O4S/c1-26(2,28(29,30)31)17-36-13-14-37(25(36)40)21-11-10-19-23(34-21)38-16-18(15-27(38,3)4)7-6-12-32-20-8-5-9-22(33-20)43(41,42)35-24(19)39/h5,8-11,18H,6-7,12-17H2,1-4H3,(H,32,33)(H,35,39)/t18-/m0/s1
InChIKeyIYIZJRFKZMZTDZ-SFHVURJKSA-N
MW623.70 g/mol
LogP4.24
Rot. Bonds3

About (14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazolidin-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-[2-oxo-3-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazolidin-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 139400190) has the molecular formula C28H36F3N7O4S and a molecular weight of 623.70 g/mol. Its IUPAC name is (14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazolidin-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-[2-oxo-3-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazolidin-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 CID139400190
Molecular FormulaC28H36F3N7O4S
Molecular Weight623.70 g/mol
Exact Mass623.25
IUPAC Name(14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazolidin-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(N4CCN(CC(C)(C)C(F)(F)F)C4=O)nc3N1C2
InChIInChI=1S/C28H36F3N7O4S/c1-26(2,28(29,30)31)17-36-13-14-37(25(36)40)21-11-10-19-23(34-21)38-16-18(15-27(38,3)4)7-6-12-32-20-8-5-9-22(33-20)43(41,42)35-24(19)39/h5,8-11,18H,6-7,12-17H2,1-4H3,(H,32,33)(H,35,39)/t18-/m0/s1
InChIKeyIYIZJRFKZMZTDZ-SFHVURJKSA-N
XLogP4.24
TPSA127.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.70
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazolidin-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-[2-oxo-3-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazolidin-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-[2-oxo-3-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazolidin-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 139400190) is (14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazolidin-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-[2-oxo-3-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazolidin-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-[2-oxo-3-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazolidin-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(N4CCN(CC(C)(C)C(F)(F)F)C4=O)nc3N1C2.
What is the InChIKey of (14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazolidin-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 IYIZJRFKZMZTDZ-SFHVURJKSA-N. The full InChI is InChI=1S/C28H36F3N7O4S/c1-26(2,28(29,30)31)17-36-13-14-37(25(36)40)21-11-10-19-23(34-21)38-16-18(15-27(38,3)4)7-6-12-32-20-8-5-9-22(33-20)43(41,42)35-24(19)39/h5,8-11,18H,6-7,12-17H2,1-4H3,(H,32,33)(H,35,39)/t18-/m0/s1.
What are the key properties of (14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazolidin-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-[2-oxo-3-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazolidin-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 623.70 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazolidin-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 139400190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).