(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

C31H38N6O6S — CID 135102916

IUPAC(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
SMILESCSCC[C@@H]1NC(=O)c2cc(ccc2C)OCCCn2cc(nn2)CN(C(=O)c2ccc3c(c2)OCCO3)CCCNC1=O
InChIInChI=1S/C31H38N6O6S/c1-21-5-7-24-18-25(21)29(38)33-26(9-16-44-2)30(39)32-10-3-11-36(19-23-20-37(35-34-23)12-4-13-41-24)31(40)22-6-8-27-28(17-22)43-15-14-42-27/h5-8,17-18,20,26H,3-4,9-16,19H2,1-2H3,(H,32,39)(H,33,38)/t26-/m0/s1
InChIKeyJQFBQTLOLGVOLZ-SANMLTNESA-N
MW622.75 g/mol
LogP2.84
Rot. Bonds4

About (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

(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 (PubChem CID 135102916) has the molecular formula C31H38N6O6S and a molecular weight of 622.75 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135102916
Molecular FormulaC31H38N6O6S
Molecular Weight622.75 g/mol
Exact Mass622.26
IUPAC Name(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
SMILESCSCC[C@@H]1NC(=O)c2cc(ccc2C)OCCCn2cc(nn2)CN(C(=O)c2ccc3c(c2)OCCO3)CCCNC1=O
InChIInChI=1S/C31H38N6O6S/c1-21-5-7-24-18-25(21)29(38)33-26(9-16-44-2)30(39)32-10-3-11-36(19-23-20-37(35-34-23)12-4-13-41-24)31(40)22-6-8-27-28(17-22)43-15-14-42-27/h5-8,17-18,20,26H,3-4,9-16,19H2,1-2H3,(H,32,39)(H,33,38)/t26-/m0/s1
InChIKeyJQFBQTLOLGVOLZ-SANMLTNESA-N
XLogP2.84
TPSA136.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.75
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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)-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
(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-(2,3,4-trimethoxybenzoyl)-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 135115515
(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-[(3S)-piperidine-3-carbonyl]-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 135095187
(14R)-8,14-dimethyl-20-[4-(2-oxopyrrolidin-1-yl)butanoyl]-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 135109467
(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)-8,14-dimethyl-20-(2-phenylmethoxyacetyl)-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 135090204
(14R)-20-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-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 135117833
(14R)-8,14-dimethyl-20-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-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 135116348

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CSCC[C@@H]1NC(=O)c2cc(ccc2C)OCCCn2cc(nn2)CN(C(=O)c2ccc3c(c2)OCCO3)CCCNC1=O.
What is the InChIKey of (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?
The InChIKey is JQFBQTLOLGVOLZ-SANMLTNESA-N. The full InChI is InChI=1S/C31H38N6O6S/c1-21-5-7-24-18-25(21)29(38)33-26(9-16-44-2)30(39)32-10-3-11-36(19-23-20-37(35-34-23)12-4-13-41-24)31(40)22-6-8-27-28(17-22)43-15-14-42-27/h5-8,17-18,20,26H,3-4,9-16,19H2,1-2H3,(H,32,39)(H,33,38)/t26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 622.75 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135102916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).