3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid

C27H33F3N4O5S — CID 118170466

IUPAC3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid
SMILESCCC1CN(Cc2cc(C(CCc3cn(CC)nn3)CC(=O)O)ccc2C(F)(F)F)S(O)(O)c2ccccc2O1
InChIInChI=1S/C27H33F3N4O5S/c1-3-22-17-34(40(37,38)25-8-6-5-7-24(25)39-22)15-20-13-18(10-12-23(20)27(28,29)30)19(14-26(35)36)9-11-21-16-33(4-2)32-31-21/h5-8,10,12-13,16,19,22,37-38H,3-4,9,11,14-15,17H2,1-2H3,(H,35,36)
InChIKeyHIMRXUXXXTVVHP-UHFFFAOYSA-N
MW582.65 g/mol
LogP6.21
Rot. Bonds10

About 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid

3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid (PubChem CID 118170466) has the molecular formula C27H33F3N4O5S and a molecular weight of 582.65 g/mol. Its IUPAC name is 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid.

Molecular Properties

Compound Name3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid
PubChem CID118170466
Molecular FormulaC27H33F3N4O5S
Molecular Weight582.65 g/mol
Exact Mass582.21
IUPAC Name3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid
SMILESCCC1CN(Cc2cc(C(CCc3cn(CC)nn3)CC(=O)O)ccc2C(F)(F)F)S(O)(O)c2ccccc2O1
InChIInChI=1S/C27H33F3N4O5S/c1-3-22-17-34(40(37,38)25-8-6-5-7-24(25)39-22)15-20-13-18(10-12-23(20)27(28,29)30)19(14-26(35)36)9-11-21-16-33(4-2)32-31-21/h5-8,10,12-13,16,19,22,37-38H,3-4,9,11,14-15,17H2,1-2H3,(H,35,36)
InChIKeyHIMRXUXXXTVVHP-UHFFFAOYSA-N
XLogP6.21
TPSA120.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.65
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid?
The IUPAC name of 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid (CID 118170466) is 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid.
What is the SMILES notation for 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid?
The canonical SMILES for 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid is CCC1CN(Cc2cc(C(CCc3cn(CC)nn3)CC(=O)O)ccc2C(F)(F)F)S(O)(O)c2ccccc2O1.
What is the InChIKey of 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid?
The InChIKey is HIMRXUXXXTVVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O5S/c1-3-22-17-34(40(37,38)25-8-6-5-7-24(25)39-22)15-20-13-18(10-12-23(20)27(28,29)30)19(14-26(35)36)9-11-21-16-33(4-2)32-31-21/h5-8,10,12-13,16,19,22,37-38H,3-4,9,11,14-15,17H2,1-2H3,(H,35,36).
What are the key properties of 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid?
3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid has a molecular weight of 582.65 g/mol, XLogP of 6.21, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid is sourced from PubChem (CID 118170466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).