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

C31H39F3N6O4S — CID 139400183

IUPAC(14S)-12,12-dimethyl-2,2-dioxo-8-[(3S)-2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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](CCCC5(C(F)(F)F)CC5)C4=O)nc3N1C2
InChIInChI=1S/C31H39F3N6O4S/c1-29(2)18-20-6-5-16-35-23-8-3-9-25(36-23)45(43,44)38-27(41)22-10-11-24(37-26(22)40(29)19-20)39-17-12-21(28(39)42)7-4-13-30(14-15-30)31(32,33)34/h3,8-11,20-21H,4-7,12-19H2,1-2H3,(H,35,36)(H,38,41)/t20-,21-/m0/s1
InChIKeyOVZWZYXAAKNSLU-SFTDATJTSA-N
MW648.75 g/mol
LogP5.27
Rot. Bonds5

About (14S)-12,12-dimethyl-2,2-dioxo-8-[(3S)-2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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 139400183) has the molecular formula C31H39F3N6O4S and a molecular weight of 648.75 g/mol. Its IUPAC name is (14S)-12,12-dimethyl-2,2-dioxo-8-[(3S)-2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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 CID139400183
Molecular FormulaC31H39F3N6O4S
Molecular Weight648.75 g/mol
Exact Mass648.27
IUPAC Name(14S)-12,12-dimethyl-2,2-dioxo-8-[(3S)-2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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](CCCC5(C(F)(F)F)CC5)C4=O)nc3N1C2
InChIInChI=1S/C31H39F3N6O4S/c1-29(2)18-20-6-5-16-35-23-8-3-9-25(36-23)45(43,44)38-27(41)22-10-11-24(37-26(22)40(29)19-20)39-17-12-21(28(39)42)7-4-13-30(14-15-30)31(32,33)34/h3,8-11,20-21H,4-7,12-19H2,1-2H3,(H,35,36)(H,38,41)/t20-,21-/m0/s1
InChIKeyOVZWZYXAAKNSLU-SFTDATJTSA-N
XLogP5.27
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.75
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (14S)-12,12-dimethyl-2,2-dioxo-8-[(3S)-2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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 139400183) is (14S)-12,12-dimethyl-2,2-dioxo-8-[(3S)-2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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](CCCC5(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-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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 OVZWZYXAAKNSLU-SFTDATJTSA-N. The full InChI is InChI=1S/C31H39F3N6O4S/c1-29(2)18-20-6-5-16-35-23-8-3-9-25(36-23)45(43,44)38-27(41)22-10-11-24(37-26(22)40(29)19-20)39-17-12-21(28(39)42)7-4-13-30(14-15-30)31(32,33)34/h3,8-11,20-21H,4-7,12-19H2,1-2H3,(H,35,36)(H,38,41)/t20-,21-/m0/s1.
What are the key properties of (14S)-12,12-dimethyl-2,2-dioxo-8-[(3S)-2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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 648.75 g/mol, XLogP of 5.27, 5 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-[(3S)-2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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 139400183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).