ethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoate

C28H34F3N5O5S — CID 118170695

IUPACethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoate
SMILESCCOC(=O)CC(CCc1cn(CC)nn1)c1ccc(C(F)(F)F)c(CN2C[C@@H](CC)Oc3ccncc3S2(=O)=O)c1
InChIInChI=1S/C28H34F3N5O5S/c1-4-23-18-36(42(38,39)26-15-32-12-11-25(26)41-23)16-21-13-19(8-10-24(21)28(29,30)31)20(14-27(37)40-6-3)7-9-22-17-35(5-2)34-33-22/h8,10-13,15,17,20,23H,4-7,9,14,16,18H2,1-3H3/t20?,23-/m1/s1
InChIKeyBDIKWCIIBMABNG-GWQXNCQPSA-N
MW609.67 g/mol
LogP4.74
Rot. Bonds11

About ethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoate

ethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoate (PubChem CID 118170695) has the molecular formula C28H34F3N5O5S and a molecular weight of 609.67 g/mol. Its IUPAC name is ethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoate.

Molecular Properties

Compound Nameethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoate
PubChem CID118170695
Molecular FormulaC28H34F3N5O5S
Molecular Weight609.67 g/mol
Exact Mass609.22
IUPAC Nameethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoate
SMILESCCOC(=O)CC(CCc1cn(CC)nn1)c1ccc(C(F)(F)F)c(CN2C[C@@H](CC)Oc3ccncc3S2(=O)=O)c1
InChIInChI=1S/C28H34F3N5O5S/c1-4-23-18-36(42(38,39)26-15-32-12-11-25(26)41-23)16-21-13-19(8-10-24(21)28(29,30)31)20(14-27(37)40-6-3)7-9-22-17-35(5-2)34-33-22/h8,10-13,15,17,20,23H,4-7,9,14,16,18H2,1-3H3/t20?,23-/m1/s1
InChIKeyBDIKWCIIBMABNG-GWQXNCQPSA-N
XLogP4.74
TPSA116.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.67
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoate?
The IUPAC name of ethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoate (CID 118170695) is ethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoate.
What is the SMILES notation for ethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoate?
The canonical SMILES for ethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoate is CCOC(=O)CC(CCc1cn(CC)nn1)c1ccc(C(F)(F)F)c(CN2C[C@@H](CC)Oc3ccncc3S2(=O)=O)c1.
What is the InChIKey of ethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoate?
The InChIKey is BDIKWCIIBMABNG-GWQXNCQPSA-N. The full InChI is InChI=1S/C28H34F3N5O5S/c1-4-23-18-36(42(38,39)26-15-32-12-11-25(26)41-23)16-21-13-19(8-10-24(21)28(29,30)31)20(14-27(37)40-6-3)7-9-22-17-35(5-2)34-33-22/h8,10-13,15,17,20,23H,4-7,9,14,16,18H2,1-3H3/t20?,23-/m1/s1.
What are the key properties of ethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoate?
ethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoate has a molecular weight of 609.67 g/mol, XLogP of 4.74, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoate is sourced from PubChem (CID 118170695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).