ethyl (2R)-2-[(4,4-dimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]propanoate

C23H28N4O4S2 — CID 1244912

IUPACethyl (2R)-2-[(4,4-dimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]propanoate
SMILESCCOC(=O)[C@@H](C)Sc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3
InChIInChI=1S/C23H28N4O4S2/c1-5-30-22(28)13(2)32-21-18-17(24-12-25-21)16-14-10-23(3,4)31-11-15(14)19(26-20(16)33-18)27-6-8-29-9-7-27/h12-13H,5-11H2,1-4H3/t13-/m1/s1
InChIKeyIRJIADLDKMNDIU-CYBMUJFWSA-N
MW488.64 g/mol
LogP3.97
Rot. Bonds5

About ethyl (2R)-2-[(4,4-dimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]propanoate

ethyl (2R)-2-[(4,4-dimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]propanoate (PubChem CID 1244912) has the molecular formula C23H28N4O4S2 and a molecular weight of 488.64 g/mol. Its IUPAC name is ethyl (2R)-2-[(4,4-dimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[(4,4-dimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]propanoate
PubChem CID1244912
Molecular FormulaC23H28N4O4S2
Molecular Weight488.64 g/mol
Exact Mass488.16
IUPAC Nameethyl (2R)-2-[(4,4-dimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]propanoate
SMILESCCOC(=O)[C@@H](C)Sc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3
InChIInChI=1S/C23H28N4O4S2/c1-5-30-22(28)13(2)32-21-18-17(24-12-25-21)16-14-10-23(3,4)31-11-15(14)19(26-20(16)33-18)27-6-8-29-9-7-27/h12-13H,5-11H2,1-4H3/t13-/m1/s1
InChIKeyIRJIADLDKMNDIU-CYBMUJFWSA-N
XLogP3.97
TPSA86.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl (2R)-2-[(4,4-dimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(4,4-dimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]propanoate?
The IUPAC name of ethyl (2R)-2-[(4,4-dimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]propanoate (CID 1244912) is ethyl (2R)-2-[(4,4-dimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]propanoate.
What is the SMILES notation for ethyl (2R)-2-[(4,4-dimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]propanoate?
The canonical SMILES for ethyl (2R)-2-[(4,4-dimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]propanoate is CCOC(=O)[C@@H](C)Sc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3.
What is the InChIKey of ethyl (2R)-2-[(4,4-dimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]propanoate?
The InChIKey is IRJIADLDKMNDIU-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H28N4O4S2/c1-5-30-22(28)13(2)32-21-18-17(24-12-25-21)16-14-10-23(3,4)31-11-15(14)19(26-20(16)33-18)27-6-8-29-9-7-27/h12-13H,5-11H2,1-4H3/t13-/m1/s1.
What are the key properties of ethyl (2R)-2-[(4,4-dimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]propanoate?
ethyl (2R)-2-[(4,4-dimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]propanoate has a molecular weight of 488.64 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(4,4-dimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]propanoate is sourced from PubChem (CID 1244912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).