(5S,14S)-5,14-di(propan-2-yl)-3,16-dioxa-21,22-dithia-6,13-diazatricyclo[16.2.1.18,11]docosa-1(20),8,10,18-tetraene-2,7,12,17-tetrone

C22H26N2O6S2 — CID 11167500

IUPAC(5S,14S)-5,14-di(propan-2-yl)-3,16-dioxa-21,22-dithia-6,13-diazatricyclo[16.2.1.18,11]docosa-1(20),8,10,18-tetraene-2,7,12,17-tetrone
SMILESCC(C)[C@H]1COC(=O)c2ccc(s2)C(=O)OC[C@H](C(C)C)NC(=O)c2ccc(s2)C(=O)N1
InChIInChI=1S/C22H26N2O6S2/c1-11(2)13-9-29-21(27)17-7-8-18(32-17)22(28)30-10-14(12(3)4)24-20(26)16-6-5-15(31-16)19(25)23-13/h5-8,11-14H,9-10H2,1-4H3,(H,23,25)(H,24,26)/t13-,14-/m1/s1
InChIKeyXNZPHCGHDIUNSO-ZIAGYGMSSA-N
MW478.59 g/mol
LogP3.35
Rot. Bonds2

About (5S,14S)-5,14-di(propan-2-yl)-3,16-dioxa-21,22-dithia-6,13-diazatricyclo[16.2.1.18,11]docosa-1(20),8,10,18-tetraene-2,7,12,17-tetrone

(5S,14S)-5,14-di(propan-2-yl)-3,16-dioxa-21,22-dithia-6,13-diazatricyclo[16.2.1.18,11]docosa-1(20),8,10,18-tetraene-2,7,12,17-tetrone (PubChem CID 11167500) has the molecular formula C22H26N2O6S2 and a molecular weight of 478.59 g/mol. Its IUPAC name is (5S,14S)-5,14-di(propan-2-yl)-3,16-dioxa-21,22-dithia-6,13-diazatricyclo[16.2.1.18,11]docosa-1(20),8,10,18-tetraene-2,7,12,17-tetrone.

Molecular Properties

Compound Name(5S,14S)-5,14-di(propan-2-yl)-3,16-dioxa-21,22-dithia-6,13-diazatricyclo[16.2.1.18,11]docosa-1(20),8,10,18-tetraene-2,7,12,17-tetrone
PubChem CID11167500
Molecular FormulaC22H26N2O6S2
Molecular Weight478.59 g/mol
Exact Mass478.12
IUPAC Name(5S,14S)-5,14-di(propan-2-yl)-3,16-dioxa-21,22-dithia-6,13-diazatricyclo[16.2.1.18,11]docosa-1(20),8,10,18-tetraene-2,7,12,17-tetrone
SMILESCC(C)[C@H]1COC(=O)c2ccc(s2)C(=O)OC[C@H](C(C)C)NC(=O)c2ccc(s2)C(=O)N1
InChIInChI=1S/C22H26N2O6S2/c1-11(2)13-9-29-21(27)17-7-8-18(32-17)22(28)30-10-14(12(3)4)24-20(26)16-6-5-15(31-16)19(25)23-13/h5-8,11-14H,9-10H2,1-4H3,(H,23,25)(H,24,26)/t13-,14-/m1/s1
InChIKeyXNZPHCGHDIUNSO-ZIAGYGMSSA-N
XLogP3.35
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (5S,14S)-5,14-di(propan-2-yl)-3,16-dioxa-21,22-dithia-6,13-diazatricyclo[16.2.1.18,11]docosa-1(20),8,10,18-tetraene-2,7,12,17-tetrone with MolForge

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Related Compounds

(5R,14R)-5,14-diethyl-3,16-dioxa-21,22-dithia-6,13-diazatricyclo[16.2.1.18,11]docosa-1(20),8,10,18-tetraene-2,7,12,17-tetrone
CID 11465101
ethane;4-propan-2-yl-1,3-oxazolidin-2-one
CID 143133628
(5R,14R)-5,14-diethyl-3,16-dioxa-23-thia-6,13-diazatricyclo[16.3.1.18,11]tricosa-1(22),8,10,18,20-pentaene-2,7,12,17-tetrone
CID 11385239
4-propan-2-yl-1,3-oxazolidine-2-thione
CID 3468453
2-cyclopenta-2,4-dien-1-ylidene-4-propan-2-yl-1,3-oxazolidine
CID 15368063
3-(1-hydroxyethyl)-6-propan-2-yl-3,4-dihydro-2H-1,4-oxazocine-5,8-dione
CID 163182640
(3S,6S)-6-amino-3-propan-2-yl-1,4-oxazocan-5-one
CID 131123001
6-ethyl-3-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine
CID 82230354
(3S)-3-[(1S)-1-hydroxyethyl]-9-nitro-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 139581336
4-[(1R)-1-fluoroethyl]-1,3-oxazolidin-2-one
CID 139507497
2-[(3S,6R,11S)-11-benzyl-5,12-dioxo-3-propan-2-yl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 6607685
(5S)-3-methoxy-5-propan-2-ylmorpholin-2-one
CID 10797303

Frequently Asked Questions

What is the IUPAC name of (5S,14S)-5,14-di(propan-2-yl)-3,16-dioxa-21,22-dithia-6,13-diazatricyclo[16.2.1.18,11]docosa-1(20),8,10,18-tetraene-2,7,12,17-tetrone?
The IUPAC name of (5S,14S)-5,14-di(propan-2-yl)-3,16-dioxa-21,22-dithia-6,13-diazatricyclo[16.2.1.18,11]docosa-1(20),8,10,18-tetraene-2,7,12,17-tetrone (CID 11167500) is (5S,14S)-5,14-di(propan-2-yl)-3,16-dioxa-21,22-dithia-6,13-diazatricyclo[16.2.1.18,11]docosa-1(20),8,10,18-tetraene-2,7,12,17-tetrone.
What is the SMILES notation for (5S,14S)-5,14-di(propan-2-yl)-3,16-dioxa-21,22-dithia-6,13-diazatricyclo[16.2.1.18,11]docosa-1(20),8,10,18-tetraene-2,7,12,17-tetrone?
The canonical SMILES for (5S,14S)-5,14-di(propan-2-yl)-3,16-dioxa-21,22-dithia-6,13-diazatricyclo[16.2.1.18,11]docosa-1(20),8,10,18-tetraene-2,7,12,17-tetrone is CC(C)[C@H]1COC(=O)c2ccc(s2)C(=O)OC[C@H](C(C)C)NC(=O)c2ccc(s2)C(=O)N1.
What is the InChIKey of (5S,14S)-5,14-di(propan-2-yl)-3,16-dioxa-21,22-dithia-6,13-diazatricyclo[16.2.1.18,11]docosa-1(20),8,10,18-tetraene-2,7,12,17-tetrone?
The InChIKey is XNZPHCGHDIUNSO-ZIAGYGMSSA-N. The full InChI is InChI=1S/C22H26N2O6S2/c1-11(2)13-9-29-21(27)17-7-8-18(32-17)22(28)30-10-14(12(3)4)24-20(26)16-6-5-15(31-16)19(25)23-13/h5-8,11-14H,9-10H2,1-4H3,(H,23,25)(H,24,26)/t13-,14-/m1/s1.
What are the key properties of (5S,14S)-5,14-di(propan-2-yl)-3,16-dioxa-21,22-dithia-6,13-diazatricyclo[16.2.1.18,11]docosa-1(20),8,10,18-tetraene-2,7,12,17-tetrone?
(5S,14S)-5,14-di(propan-2-yl)-3,16-dioxa-21,22-dithia-6,13-diazatricyclo[16.2.1.18,11]docosa-1(20),8,10,18-tetraene-2,7,12,17-tetrone has a molecular weight of 478.59 g/mol, XLogP of 3.35, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,14S)-5,14-di(propan-2-yl)-3,16-dioxa-21,22-dithia-6,13-diazatricyclo[16.2.1.18,11]docosa-1(20),8,10,18-tetraene-2,7,12,17-tetrone is sourced from PubChem (CID 11167500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).