(17S)-21-methyl-17-(2-methylsulfanylethyl)-11-[3-(trifluoromethyl)benzoyl]-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione

C30H35F3N6O4S — CID 135094442

IUPAC(17S)-21-methyl-17-(2-methylsulfanylethyl)-11-[3-(trifluoromethyl)benzoyl]-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione
SMILESCSCC[C@@H]1NC(=O)c2cc(ccc2C)OCCCn2cc(nn2)CN(C(=O)c2cccc(C(F)(F)F)c2)CCCNC1=O
InChIInChI=1S/C30H35F3N6O4S/c1-20-8-9-24-17-25(20)27(40)35-26(10-15-44-2)28(41)34-11-4-12-38(18-23-19-39(37-36-23)13-5-14-43-24)29(42)21-6-3-7-22(16-21)30(31,32)33/h3,6-9,16-17,19,26H,4-5,10-15,18H2,1-2H3,(H,34,41)(H,35,40)/t26-/m0/s1
InChIKeyLLYMHMSFNFXQGS-SANMLTNESA-N
MW632.71 g/mol
LogP4.09
Rot. Bonds4

About (17S)-21-methyl-17-(2-methylsulfanylethyl)-11-[3-(trifluoromethyl)benzoyl]-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione

(17S)-21-methyl-17-(2-methylsulfanylethyl)-11-[3-(trifluoromethyl)benzoyl]-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione (PubChem CID 135094442) has the molecular formula C30H35F3N6O4S and a molecular weight of 632.71 g/mol. Its IUPAC name is (17S)-21-methyl-17-(2-methylsulfanylethyl)-11-[3-(trifluoromethyl)benzoyl]-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione.

Molecular Properties

Compound Name(17S)-21-methyl-17-(2-methylsulfanylethyl)-11-[3-(trifluoromethyl)benzoyl]-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione
PubChem CID135094442
Molecular FormulaC30H35F3N6O4S
Molecular Weight632.71 g/mol
Exact Mass632.24
IUPAC Name(17S)-21-methyl-17-(2-methylsulfanylethyl)-11-[3-(trifluoromethyl)benzoyl]-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione
SMILESCSCC[C@@H]1NC(=O)c2cc(ccc2C)OCCCn2cc(nn2)CN(C(=O)c2cccc(C(F)(F)F)c2)CCCNC1=O
InChIInChI=1S/C30H35F3N6O4S/c1-20-8-9-24-17-25(20)27(40)35-26(10-15-44-2)28(41)34-11-4-12-38(18-23-19-39(37-36-23)13-5-14-43-24)29(42)21-6-3-7-22(16-21)30(31,32)33/h3,6-9,16-17,19,26H,4-5,10-15,18H2,1-2H3,(H,34,41)(H,35,40)/t26-/m0/s1
InChIKeyLLYMHMSFNFXQGS-SANMLTNESA-N
XLogP4.09
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.71
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (17S)-21-methyl-17-(2-methylsulfanylethyl)-11-[3-(trifluoromethyl)benzoyl]-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17S)-21-methyl-17-(2-methylsulfanylethyl)-11-[3-(trifluoromethyl)benzoyl]-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione?
The IUPAC name of (17S)-21-methyl-17-(2-methylsulfanylethyl)-11-[3-(trifluoromethyl)benzoyl]-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione (CID 135094442) is (17S)-21-methyl-17-(2-methylsulfanylethyl)-11-[3-(trifluoromethyl)benzoyl]-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione.
What is the SMILES notation for (17S)-21-methyl-17-(2-methylsulfanylethyl)-11-[3-(trifluoromethyl)benzoyl]-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione?
The canonical SMILES for (17S)-21-methyl-17-(2-methylsulfanylethyl)-11-[3-(trifluoromethyl)benzoyl]-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione is CSCC[C@@H]1NC(=O)c2cc(ccc2C)OCCCn2cc(nn2)CN(C(=O)c2cccc(C(F)(F)F)c2)CCCNC1=O.
What is the InChIKey of (17S)-21-methyl-17-(2-methylsulfanylethyl)-11-[3-(trifluoromethyl)benzoyl]-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione?
The InChIKey is LLYMHMSFNFXQGS-SANMLTNESA-N. The full InChI is InChI=1S/C30H35F3N6O4S/c1-20-8-9-24-17-25(20)27(40)35-26(10-15-44-2)28(41)34-11-4-12-38(18-23-19-39(37-36-23)13-5-14-43-24)29(42)21-6-3-7-22(16-21)30(31,32)33/h3,6-9,16-17,19,26H,4-5,10-15,18H2,1-2H3,(H,34,41)(H,35,40)/t26-/m0/s1.
What are the key properties of (17S)-21-methyl-17-(2-methylsulfanylethyl)-11-[3-(trifluoromethyl)benzoyl]-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione?
(17S)-21-methyl-17-(2-methylsulfanylethyl)-11-[3-(trifluoromethyl)benzoyl]-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione has a molecular weight of 632.71 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (17S)-21-methyl-17-(2-methylsulfanylethyl)-11-[3-(trifluoromethyl)benzoyl]-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione is sourced from PubChem (CID 135094442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).