(14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]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

C31H39F3N6O5S — CID 153422388

About (14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]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-[2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]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 153422388) has the molecular formula C31H39F3N6O5S and a molecular weight of 664.75 g/mol. Its IUPAC name is (14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]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-[2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]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: 153422388
• Molecular Formula: C31H39F3N6O5S
• Molecular Weight: 664.75 g/mol
• Exact Mass: 664.27
• IUPAC Name: (14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]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
• SMILES: CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(N4CCC(OCCCC5(C(F)(F)F)CC5)C4=O)nc3N1C2
• InChI: InChI=1S/C31H39F3N6O5S/c1-29(2)18-20-6-4-15-35-23-7-3-8-25(36-23)46(43,44)38-27(41)21-9-10-24(37-26(21)40(29)19-20)39-16-11-22(28(39)42)45-17-5-12-30(13-14-30)31(32,33)34/h3,7-10,20,22H,4-6,11-19H2,1-2H3,(H,35,36)(H,38,41)/t20-,22?/m0/s1
• InChIKey: PSOOSRSQJZLANU-AIBWNMTMSA-N
• XLogP: 4.65
• TPSA: 133.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.75
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]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-[2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]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 153422388) is (14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]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-[2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]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-[2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]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(N4CCC(OCCCC5(C(F)(F)F)CC5)C4=O)nc3N1C2.

What is the InChIKey of (14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]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 PSOOSRSQJZLANU-AIBWNMTMSA-N. The full InChI is InChI=1S/C31H39F3N6O5S/c1-29(2)18-20-6-4-15-35-23-7-3-8-25(36-23)46(43,44)38-27(41)21-9-10-24(37-26(21)40(29)19-20)39-16-11-22(28(39)42)45-17-5-12-30(13-14-30)31(32,33)34/h3,7-10,20,22H,4-6,11-19H2,1-2H3,(H,35,36)(H,38,41)/t20-,22?/m0/s1.

What are the key properties of (14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]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-[2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]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 664.75 g/mol, XLogP of 4.65, 6 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-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]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 153422388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).