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)pentanoic acid

C26H30F3N5O5S — CID 118170712

IUPAC3-[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)pentanoic acid
SMILESCC[C@@H]1CN(Cc2cc(C(CCc3cn(CC)nn3)CC(=O)O)ccc2C(F)(F)F)S(=O)(=O)c2cnccc2O1
InChIInChI=1S/C26H30F3N5O5S/c1-3-21-16-34(40(37,38)24-13-30-10-9-23(24)39-21)14-19-11-17(6-8-22(19)26(27,28)29)18(12-25(35)36)5-7-20-15-33(4-2)32-31-20/h6,8-11,13,15,18,21H,3-5,7,12,14,16H2,1-2H3,(H,35,36)/t18?,21-/m1/s1
InChIKeyGNGJWPZEJKPGFY-BDPMCISCSA-N
MW581.62 g/mol
LogP4.26
Rot. Bonds10

About 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)pentanoic acid

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)pentanoic acid (PubChem CID 118170712) has the molecular formula C26H30F3N5O5S and a molecular weight of 581.62 g/mol. Its IUPAC name is 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)pentanoic acid.

Molecular Properties

Compound Name3-[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)pentanoic acid
PubChem CID118170712
Molecular FormulaC26H30F3N5O5S
Molecular Weight581.62 g/mol
Exact Mass581.19
IUPAC Name3-[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)pentanoic acid
SMILESCC[C@@H]1CN(Cc2cc(C(CCc3cn(CC)nn3)CC(=O)O)ccc2C(F)(F)F)S(=O)(=O)c2cnccc2O1
InChIInChI=1S/C26H30F3N5O5S/c1-3-21-16-34(40(37,38)24-13-30-10-9-23(24)39-21)14-19-11-17(6-8-22(19)26(27,28)29)18(12-25(35)36)5-7-20-15-33(4-2)32-31-20/h6,8-11,13,15,18,21H,3-5,7,12,14,16H2,1-2H3,(H,35,36)/t18?,21-/m1/s1
InChIKeyGNGJWPZEJKPGFY-BDPMCISCSA-N
XLogP4.26
TPSA127.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.62
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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)pentanoic acid with MolForge

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Related Compounds

US10947252, Example 249
CID 146372161
US10947252, Example 251
CID 146399618
US10947252, Example 250
CID 146399696
US10144731, Example 200
CID 118170268
US10144731, Example 207
CID 118169840
US10144731, Example 41
CID 118169877
US10144731, Example 31
CID 118169907
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 204
CID 118170074
US10144731, Example 202
CID 118170142
US10144731, Example 203
CID 118170243

Frequently Asked Questions

What is the IUPAC name of 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)pentanoic acid?
The IUPAC name of 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)pentanoic acid (CID 118170712) is 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)pentanoic acid.
What is the SMILES notation for 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)pentanoic acid?
The canonical SMILES for 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)pentanoic acid is CC[C@@H]1CN(Cc2cc(C(CCc3cn(CC)nn3)CC(=O)O)ccc2C(F)(F)F)S(=O)(=O)c2cnccc2O1.
What is the InChIKey of 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)pentanoic acid?
The InChIKey is GNGJWPZEJKPGFY-BDPMCISCSA-N. The full InChI is InChI=1S/C26H30F3N5O5S/c1-3-21-16-34(40(37,38)24-13-30-10-9-23(24)39-21)14-19-11-17(6-8-22(19)26(27,28)29)18(12-25(35)36)5-7-20-15-33(4-2)32-31-20/h6,8-11,13,15,18,21H,3-5,7,12,14,16H2,1-2H3,(H,35,36)/t18?,21-/m1/s1.
What are the key properties of 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)pentanoic acid?
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)pentanoic acid has a molecular weight of 581.62 g/mol, XLogP of 4.26, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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)pentanoic acid is sourced from PubChem (CID 118170712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).