(17S)-21-methyl-11-[(6-methyl-2-pyridinyl)methyl]-17-(2-methylsulfanylethyl)-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

C29H39N7O3S — CID 135112061

IUPAC(17S)-21-methyl-11-[(6-methyl-2-pyridinyl)methyl]-17-(2-methylsulfanylethyl)-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(Cc2cccc(C)n2)CCCNC1=O
InChIInChI=1S/C29H39N7O3S/c1-21-9-10-25-17-26(21)28(37)32-27(11-16-40-3)29(38)30-12-5-13-35(18-23-8-4-7-22(2)31-23)19-24-20-36(34-33-24)14-6-15-39-25/h4,7-10,17,20,27H,5-6,11-16,18-19H2,1-3H3,(H,30,38)(H,32,37)/t27-/m0/s1
InChIKeyFLNZATSBDGLMET-MHZLTWQESA-N
MW565.74 g/mol
LogP3.13
Rot. Bonds5

About (17S)-21-methyl-11-[(6-methyl-2-pyridinyl)methyl]-17-(2-methylsulfanylethyl)-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-11-[(6-methyl-2-pyridinyl)methyl]-17-(2-methylsulfanylethyl)-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 135112061) has the molecular formula C29H39N7O3S and a molecular weight of 565.74 g/mol. Its IUPAC name is (17S)-21-methyl-11-[(6-methyl-2-pyridinyl)methyl]-17-(2-methylsulfanylethyl)-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-11-[(6-methyl-2-pyridinyl)methyl]-17-(2-methylsulfanylethyl)-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 CID135112061
Molecular FormulaC29H39N7O3S
Molecular Weight565.74 g/mol
Exact Mass565.28
IUPAC Name(17S)-21-methyl-11-[(6-methyl-2-pyridinyl)methyl]-17-(2-methylsulfanylethyl)-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(Cc2cccc(C)n2)CCCNC1=O
InChIInChI=1S/C29H39N7O3S/c1-21-9-10-25-17-26(21)28(37)32-27(11-16-40-3)29(38)30-12-5-13-35(18-23-8-4-7-22(2)31-23)19-24-20-36(34-33-24)14-6-15-39-25/h4,7-10,17,20,27H,5-6,11-16,18-19H2,1-3H3,(H,30,38)(H,32,37)/t27-/m0/s1
InChIKeyFLNZATSBDGLMET-MHZLTWQESA-N
XLogP3.13
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.74
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (17S)-21-methyl-11-[(6-methyl-2-pyridinyl)methyl]-17-(2-methylsulfanylethyl)-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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Related Compounds

(17S)-21-methyl-17-(2-methylsulfanylethyl)-11-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-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 135097937
(17S)-11-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-21-methyl-17-(2-methylsulfanylethyl)-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 135102916
(7S)-7-benzyl-1'-[(6-methyl-2-pyridinyl)methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione
CID 131917838
(14R)-8,14-dimethyl-20-propyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
CID 135102283
(14S,17S,20R)-20-benzyl-17-[(1R)-1-hydroxyethyl]-8-methyl-14-(2-methylsulfanylethyl)-5-oxa-1,13,16,19,22,25,26-heptazatricyclo[22.2.1.06,11]heptacosa-6(11),7,9,24(27),25-pentaene-12,15,18,21-tetrone
CID 135103075
(14R)-8,14-dimethyl-20-[(5-methyl-1-propylpyrazol-4-yl)methyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
CID 135120563
(13R,16R)-8,16-dimethyl-13-(2-methylsulfanylethyl)-4-oxa-1,12,15,18,21,22-hexazatricyclo[18.2.1.05,10]tricosa-5(10),6,8,20(23),21-pentaene-11,14,17-trione
CID 131890371
(14R)-20-(2,8-dimethylquinoline-3-carbonyl)-8,14-dimethyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
CID 135118315
(14R)-8,14-dimethyl-20-[3-(trifluoromethyl)phenyl]sulfonyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
CID 135092593
(14S)-14-benzyl-7-methoxy-19-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
CID 131893746
(17S)-17-benzyl-22-chloro-11-[4-[(dimethylamino)methyl]benzoyl]-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.2.2.16,9]pentacosa-1(22),7,9(25),20,23-pentaene-16,19-dione
CID 135099895
(13S,16S,19S)-19-benzyl-8-fluoro-13-[(1R)-1-hydroxyethyl]-16-(2-methylsulfanylethyl)-4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-11,14,17,20-tetrone
CID 131914702

Frequently Asked Questions

What is the IUPAC name of (17S)-21-methyl-11-[(6-methyl-2-pyridinyl)methyl]-17-(2-methylsulfanylethyl)-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-11-[(6-methyl-2-pyridinyl)methyl]-17-(2-methylsulfanylethyl)-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 135112061) is (17S)-21-methyl-11-[(6-methyl-2-pyridinyl)methyl]-17-(2-methylsulfanylethyl)-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-11-[(6-methyl-2-pyridinyl)methyl]-17-(2-methylsulfanylethyl)-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-11-[(6-methyl-2-pyridinyl)methyl]-17-(2-methylsulfanylethyl)-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(Cc2cccc(C)n2)CCCNC1=O.
What is the InChIKey of (17S)-21-methyl-11-[(6-methyl-2-pyridinyl)methyl]-17-(2-methylsulfanylethyl)-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 FLNZATSBDGLMET-MHZLTWQESA-N. The full InChI is InChI=1S/C29H39N7O3S/c1-21-9-10-25-17-26(21)28(37)32-27(11-16-40-3)29(38)30-12-5-13-35(18-23-8-4-7-22(2)31-23)19-24-20-36(34-33-24)14-6-15-39-25/h4,7-10,17,20,27H,5-6,11-16,18-19H2,1-3H3,(H,30,38)(H,32,37)/t27-/m0/s1.
What are the key properties of (17S)-21-methyl-11-[(6-methyl-2-pyridinyl)methyl]-17-(2-methylsulfanylethyl)-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-11-[(6-methyl-2-pyridinyl)methyl]-17-(2-methylsulfanylethyl)-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 565.74 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (17S)-21-methyl-11-[(6-methyl-2-pyridinyl)methyl]-17-(2-methylsulfanylethyl)-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 135112061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).