ethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoate

C29H35F3N4O5S — CID 118169837

IUPACethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-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)Oc3ccccc3S2(=O)=O)c1
InChIInChI=1S/C29H35F3N4O5S/c1-4-24-19-36(42(38,39)27-10-8-7-9-26(27)41-24)17-22-15-20(12-14-25(22)29(30,31)32)21(16-28(37)40-6-3)11-13-23-18-35(5-2)34-33-23/h7-10,12,14-15,18,21,24H,4-6,11,13,16-17,19H2,1-3H3/t21?,24-/m1/s1
InChIKeyHCPZBAVVKOXNHI-MQNHUJCZSA-N
MW608.68 g/mol
LogP5.35
Rot. Bonds11

About ethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoate

ethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoate (PubChem CID 118169837) has the molecular formula C29H35F3N4O5S and a molecular weight of 608.68 g/mol. Its IUPAC name is ethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-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-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoate
PubChem CID118169837
Molecular FormulaC29H35F3N4O5S
Molecular Weight608.68 g/mol
Exact Mass608.23
IUPAC Nameethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-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)Oc3ccccc3S2(=O)=O)c1
InChIInChI=1S/C29H35F3N4O5S/c1-4-24-19-36(42(38,39)27-10-8-7-9-26(27)41-24)17-22-15-20(12-14-25(22)29(30,31)32)21(16-28(37)40-6-3)11-13-23-18-35(5-2)34-33-23/h7-10,12,14-15,18,21,24H,4-6,11,13,16-17,19H2,1-3H3/t21?,24-/m1/s1
InChIKeyHCPZBAVVKOXNHI-MQNHUJCZSA-N
XLogP5.35
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.68
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoate with MolForge

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Related Compounds

US10144731, Example 88
CID 118170198
US10144731, Example 200
CID 118170268
US10144731, Example 147
CID 118170392
US10144731, Example 130
CID 118170597
US10144731, Example 197
CID 118170712
US10144731, Example 117
CID 118170742
US10144731, Example 207
CID 118169840
US10144731, Example 201
CID 118169970
3-(3-(((R)-4-ethyl-1,1-dioxido-3,4-dihydro-2H-benzo[b][1,4,5]oxathiazepin-2-yl)methyl)-4-methylphenyl)-5-(1-ethyl-1H-1,2,3-triazol-4-yl)-2-methylpentanoic acid
CID 118170028
US10144731, Example 29
CID 118170055
US10144731, Example 204
CID 118170074
US10144731, Example 202
CID 118170142

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-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-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoate (CID 118169837) is ethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-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-dihydro-5,1λ6,2-benzoxathiazepin-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-dihydro-5,1λ6,2-benzoxathiazepin-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)Oc3ccccc3S2(=O)=O)c1.
What is the InChIKey of ethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoate?
The InChIKey is HCPZBAVVKOXNHI-MQNHUJCZSA-N. The full InChI is InChI=1S/C29H35F3N4O5S/c1-4-24-19-36(42(38,39)27-10-8-7-9-26(27)41-24)17-22-15-20(12-14-25(22)29(30,31)32)21(16-28(37)40-6-3)11-13-23-18-35(5-2)34-33-23/h7-10,12,14-15,18,21,24H,4-6,11,13,16-17,19H2,1-3H3/t21?,24-/m1/s1.
What are the key properties of ethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoate?
ethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoate has a molecular weight of 608.68 g/mol, XLogP of 5.35, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoate is sourced from PubChem (CID 118169837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).