methyl (2R)-2-[[(12R)-4-(4-methoxyphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate

C23H26N2O5S2 — CID 1388181

IUPACmethyl (2R)-2-[[(12R)-4-(4-methoxyphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate
SMILESCOC(=O)[C@@H](C)Sc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)C[C@H](C(C)C)OC3
InChIInChI=1S/C23H26N2O5S2/c1-12(2)17-10-16-18(11-30-17)32-20-19(16)21(26)25(14-6-8-15(28-4)9-7-14)23(24-20)31-13(3)22(27)29-5/h6-9,12-13,17H,10-11H2,1-5H3/t13-,17-/m1/s1
InChIKeyNRLWNLRENGDLEJ-CXAGYDPISA-N
MW474.60 g/mol
LogP4.21
Rot. Bonds6

About methyl (2R)-2-[[(12R)-4-(4-methoxyphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate

methyl (2R)-2-[[(12R)-4-(4-methoxyphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate (PubChem CID 1388181) has the molecular formula C23H26N2O5S2 and a molecular weight of 474.60 g/mol. Its IUPAC name is methyl (2R)-2-[[(12R)-4-(4-methoxyphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(12R)-4-(4-methoxyphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate
PubChem CID1388181
Molecular FormulaC23H26N2O5S2
Molecular Weight474.60 g/mol
Exact Mass474.13
IUPAC Namemethyl (2R)-2-[[(12R)-4-(4-methoxyphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate
SMILESCOC(=O)[C@@H](C)Sc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)C[C@H](C(C)C)OC3
InChIInChI=1S/C23H26N2O5S2/c1-12(2)17-10-16-18(11-30-17)32-20-19(16)21(26)25(14-6-8-15(28-4)9-7-14)23(24-20)31-13(3)22(27)29-5/h6-9,12-13,17H,10-11H2,1-5H3/t13-,17-/m1/s1
InChIKeyNRLWNLRENGDLEJ-CXAGYDPISA-N
XLogP4.21
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl (2R)-2-[[(12R)-4-(4-methoxyphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate 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

methyl (2S)-2-[[(12R)-4-(4-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate
CID 1417422
methyl (2S)-2-[[(12R)-3-oxo-4-phenyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate
CID 1394343
methyl 2-[[4-(2-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate
CID 4292556
5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 3705885
(12R)-4-(4-methylphenyl)-5-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 1418795
[2-acetyloxy-4-[2-[[(12S)-4-(4-methoxyphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetyl]phenyl] acetate
CID 98243402
2-[(3-oxo-4-phenyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
CID 3406463
N-benzyl-2-[[7-(4-methoxyphenyl)-8-oxo-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]propanamide
CID 3466071
(2R)-2-[[4-(4-methoxyphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]propanamide
CID 2545326
(12S)-7-(4-methoxyphenyl)-3-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 51382486
methyl (2S)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanoate
CID 8663143
5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 3670223

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(12R)-4-(4-methoxyphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate?
The IUPAC name of methyl (2R)-2-[[(12R)-4-(4-methoxyphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate (CID 1388181) is methyl (2R)-2-[[(12R)-4-(4-methoxyphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate.
What is the SMILES notation for methyl (2R)-2-[[(12R)-4-(4-methoxyphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate?
The canonical SMILES for methyl (2R)-2-[[(12R)-4-(4-methoxyphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate is COC(=O)[C@@H](C)Sc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)C[C@H](C(C)C)OC3.
What is the InChIKey of methyl (2R)-2-[[(12R)-4-(4-methoxyphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate?
The InChIKey is NRLWNLRENGDLEJ-CXAGYDPISA-N. The full InChI is InChI=1S/C23H26N2O5S2/c1-12(2)17-10-16-18(11-30-17)32-20-19(16)21(26)25(14-6-8-15(28-4)9-7-14)23(24-20)31-13(3)22(27)29-5/h6-9,12-13,17H,10-11H2,1-5H3/t13-,17-/m1/s1.
What are the key properties of methyl (2R)-2-[[(12R)-4-(4-methoxyphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate?
methyl (2R)-2-[[(12R)-4-(4-methoxyphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate has a molecular weight of 474.60 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(12R)-4-(4-methoxyphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate is sourced from PubChem (CID 1388181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).