(15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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

C31H40F3N7O4S — CID 139400101

IUPAC(15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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
SMILESC[C@H]1CCNc2cccc(n2)S(=O)(=O)NC(=O)c2ccc(N3CCN(CCCC4(C(F)(F)F)CC4)C3=O)nc2N2CC1CC2(C)C
InChIInChI=1S/C31H40F3N7O4S/c1-20-10-14-35-23-6-4-7-25(36-23)46(44,45)38-27(42)22-8-9-24(37-26(22)41-19-21(20)18-29(41,2)3)40-17-16-39(28(40)43)15-5-11-30(12-13-30)31(32,33)34/h4,6-9,20-21H,5,10-19H2,1-3H3,(H,35,36)(H,38,42)/t20-,21?/m0/s1
InChIKeyGWMZCVBGILLHMT-BGERDNNASA-N
MW663.77 g/mol
LogP5.02
Rot. Bonds5

About (15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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

(15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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 139400101) has the molecular formula C31H40F3N7O4S and a molecular weight of 663.77 g/mol. Its IUPAC name is (15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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(15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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 CID139400101
Molecular FormulaC31H40F3N7O4S
Molecular Weight663.77 g/mol
Exact Mass663.28
IUPAC Name(15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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
SMILESC[C@H]1CCNc2cccc(n2)S(=O)(=O)NC(=O)c2ccc(N3CCN(CCCC4(C(F)(F)F)CC4)C3=O)nc2N2CC1CC2(C)C
InChIInChI=1S/C31H40F3N7O4S/c1-20-10-14-35-23-6-4-7-25(36-23)46(44,45)38-27(42)22-8-9-24(37-26(22)41-19-21(20)18-29(41,2)3)40-17-16-39(28(40)43)15-5-11-30(12-13-30)31(32,33)34/h4,6-9,20-21H,5,10-19H2,1-3H3,(H,35,36)(H,38,42)/t20-,21?/m0/s1
InChIKeyGWMZCVBGILLHMT-BGERDNNASA-N
XLogP5.02
TPSA127.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.77
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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 (15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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 (15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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 139400101) is (15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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 (15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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 (15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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 C[C@H]1CCNc2cccc(n2)S(=O)(=O)NC(=O)c2ccc(N3CCN(CCCC4(C(F)(F)F)CC4)C3=O)nc2N2CC1CC2(C)C.
What is the InChIKey of (15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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 GWMZCVBGILLHMT-BGERDNNASA-N. The full InChI is InChI=1S/C31H40F3N7O4S/c1-20-10-14-35-23-6-4-7-25(36-23)46(44,45)38-27(42)22-8-9-24(37-26(22)41-19-21(20)18-29(41,2)3)40-17-16-39(28(40)43)15-5-11-30(12-13-30)31(32,33)34/h4,6-9,20-21H,5,10-19H2,1-3H3,(H,35,36)(H,38,42)/t20-,21?/m0/s1.
What are the key properties of (15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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?
(15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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 663.77 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-12,12,15-trimethyl-2,2-dioxo-8-[2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propyl]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 139400101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).