3-[3-[[4-ethyl-1,1-dihydroxy-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanoic acid

C30H39F3N4O5S — CID 135123572

IUPAC3-[3-[[4-ethyl-1,1-dihydroxy-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanoic acid
SMILESCCC1Cc2ccc(C(F)(F)F)cc2S(O)(O)N(Cc2cc(C(OCc3cn(CC)nn3)C(C)(C)C(=O)O)ccc2C)C1
InChIInChI=1S/C30H39F3N4O5S/c1-6-20-12-21-10-11-24(30(31,32)33)14-26(21)43(40,41)37(15-20)16-23-13-22(9-8-19(23)3)27(29(4,5)28(38)39)42-18-25-17-36(7-2)35-34-25/h8-11,13-14,17,20,27,40-41H,6-7,12,15-16,18H2,1-5H3,(H,38,39)
InChIKeyFINHPHBYUUSXEN-UHFFFAOYSA-N
MW624.73 g/mol
LogP7.10
Rot. Bonds10

About 3-[3-[[4-ethyl-1,1-dihydroxy-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanoic acid

3-[3-[[4-ethyl-1,1-dihydroxy-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanoic acid (PubChem CID 135123572) has the molecular formula C30H39F3N4O5S and a molecular weight of 624.73 g/mol. Its IUPAC name is 3-[3-[[4-ethyl-1,1-dihydroxy-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-[[4-ethyl-1,1-dihydroxy-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanoic acid
PubChem CID135123572
Molecular FormulaC30H39F3N4O5S
Molecular Weight624.73 g/mol
Exact Mass624.26
IUPAC Name3-[3-[[4-ethyl-1,1-dihydroxy-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanoic acid
SMILESCCC1Cc2ccc(C(F)(F)F)cc2S(O)(O)N(Cc2cc(C(OCc3cn(CC)nn3)C(C)(C)C(=O)O)ccc2C)C1
InChIInChI=1S/C30H39F3N4O5S/c1-6-20-12-21-10-11-24(30(31,32)33)14-26(21)43(40,41)37(15-20)16-23-13-22(9-8-19(23)3)27(29(4,5)28(38)39)42-18-25-17-36(7-2)35-34-25/h8-11,13-14,17,20,27,40-41H,6-7,12,15-16,18H2,1-5H3,(H,38,39)
InChIKeyFINHPHBYUUSXEN-UHFFFAOYSA-N
XLogP7.10
TPSA120.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.73
LogP ≤ 57.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[3-[[4-ethyl-1,1-dihydroxy-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanoic acid with MolForge

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Related Compounds

3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1lambda4,2-benzoxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid
CID 118170464
3-[3-[(4-Ethyl-1,1-dihydroxy-3,4-dihydro-5,1lambda4,2-benzoxathiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid
CID 118170466
3-[3-[(1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1lambda4,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid
CID 118170948
ethyl 3-[3-[(1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1lambda4,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoate
CID 122653330
(3R)-2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1lambda6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid
CID 135122706
2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1lambda6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid
CID 135122708
(3R)-2,2-dimethyl-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1lambda6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid
CID 135123014
2,2-dimethyl-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1lambda6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid
CID 135123015
ethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoropropanoate
CID 135123432
3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoropropanoic acid
CID 135123497
(3R)-3-[3-[[(4S)-4-ethyl-1,1-dihydroxy-8-(trifluoromethyl)-4,5-dihydro-3H-1lambda4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanoic acid
CID 135123567
(3R)-3-[3-[[(4S)-4-ethyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1lambda6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanoic acid
CID 135123568

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-ethyl-1,1-dihydroxy-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-[[4-ethyl-1,1-dihydroxy-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanoic acid (CID 135123572) is 3-[3-[[4-ethyl-1,1-dihydroxy-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-[[4-ethyl-1,1-dihydroxy-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-[[4-ethyl-1,1-dihydroxy-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanoic acid is CCC1Cc2ccc(C(F)(F)F)cc2S(O)(O)N(Cc2cc(C(OCc3cn(CC)nn3)C(C)(C)C(=O)O)ccc2C)C1.
What is the InChIKey of 3-[3-[[4-ethyl-1,1-dihydroxy-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanoic acid?
The InChIKey is FINHPHBYUUSXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F3N4O5S/c1-6-20-12-21-10-11-24(30(31,32)33)14-26(21)43(40,41)37(15-20)16-23-13-22(9-8-19(23)3)27(29(4,5)28(38)39)42-18-25-17-36(7-2)35-34-25/h8-11,13-14,17,20,27,40-41H,6-7,12,15-16,18H2,1-5H3,(H,38,39).
What are the key properties of 3-[3-[[4-ethyl-1,1-dihydroxy-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanoic acid?
3-[3-[[4-ethyl-1,1-dihydroxy-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanoic acid has a molecular weight of 624.73 g/mol, XLogP of 7.10, 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-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 135123572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).