methyl 3-[[4,4-dimethyl-8-(2-methylpropyl)-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

C22H27N3O3S2 — CID 23991554

IUPACmethyl 3-[[4,4-dimethyl-8-(2-methylpropyl)-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
SMILESCOC(=O)CCSc1ncnc2c1sc1nc(CC(C)C)c3c(c12)CC(C)(C)OC3
InChIInChI=1S/C22H27N3O3S2/c1-12(2)8-15-14-10-28-22(3,4)9-13(14)17-18-19(30-20(17)25-15)21(24-11-23-18)29-7-6-16(26)27-5/h11-12H,6-10H2,1-5H3
InChIKeyQLYCAKDVWAQGGT-UHFFFAOYSA-N
MW445.61 g/mol
LogP4.94
Rot. Bonds6

About methyl 3-[[4,4-dimethyl-8-(2-methylpropyl)-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

methyl 3-[[4,4-dimethyl-8-(2-methylpropyl)-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 23991554) has the molecular formula C22H27N3O3S2 and a molecular weight of 445.61 g/mol. Its IUPAC name is methyl 3-[[4,4-dimethyl-8-(2-methylpropyl)-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 Namemethyl 3-[[4,4-dimethyl-8-(2-methylpropyl)-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 CID23991554
Molecular FormulaC22H27N3O3S2
Molecular Weight445.61 g/mol
Exact Mass445.15
IUPAC Namemethyl 3-[[4,4-dimethyl-8-(2-methylpropyl)-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
SMILESCOC(=O)CCSc1ncnc2c1sc1nc(CC(C)C)c3c(c12)CC(C)(C)OC3
InChIInChI=1S/C22H27N3O3S2/c1-12(2)8-15-14-10-28-22(3,4)9-13(14)17-18-19(30-20(17)25-15)21(24-11-23-18)29-7-6-16(26)27-5/h11-12H,6-10H2,1-5H3
InChIKeyQLYCAKDVWAQGGT-UHFFFAOYSA-N
XLogP4.94
TPSA74.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[4,4-dimethyl-8-(2-methylpropyl)-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 methyl 3-[[4,4-dimethyl-8-(2-methylpropyl)-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 methyl 3-[[4,4-dimethyl-8-(2-methylpropyl)-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 23991554) is methyl 3-[[4,4-dimethyl-8-(2-methylpropyl)-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 methyl 3-[[4,4-dimethyl-8-(2-methylpropyl)-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 methyl 3-[[4,4-dimethyl-8-(2-methylpropyl)-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 COC(=O)CCSc1ncnc2c1sc1nc(CC(C)C)c3c(c12)CC(C)(C)OC3.
What is the InChIKey of methyl 3-[[4,4-dimethyl-8-(2-methylpropyl)-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 QLYCAKDVWAQGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S2/c1-12(2)8-15-14-10-28-22(3,4)9-13(14)17-18-19(30-20(17)25-15)21(24-11-23-18)29-7-6-16(26)27-5/h11-12H,6-10H2,1-5H3.
What are the key properties of methyl 3-[[4,4-dimethyl-8-(2-methylpropyl)-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?
methyl 3-[[4,4-dimethyl-8-(2-methylpropyl)-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 445.61 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4,4-dimethyl-8-(2-methylpropyl)-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 23991554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).