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

C27H33F3N4O4S — CID 118170948

IUPAC3-[3-[(1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid
SMILESCCn1cc(CCC(CC(=O)O)c2ccc(C(F)(F)F)c(CN3CC(C)Cc4ccccc4S3(O)O)c2)nn1
InChIInChI=1S/C27H33F3N4O4S/c1-3-33-17-23(31-32-33)10-8-20(14-26(35)36)19-9-11-24(27(28,29)30)22(13-19)16-34-15-18(2)12-21-6-4-5-7-25(21)39(34,37)38/h4-7,9,11,13,17-18,20,37-38H,3,8,10,12,14-16H2,1-2H3,(H,35,36)
InChIKeyLTKHUBYGVNNLFP-UHFFFAOYSA-N
MW566.65 g/mol
LogP6.23
Rot. Bonds9

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

3-[3-[(1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid (PubChem CID 118170948) has the molecular formula C27H33F3N4O4S and a molecular weight of 566.65 g/mol. Its IUPAC name is 3-[3-[(1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid.

Molecular Properties

Compound Name3-[3-[(1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid
PubChem CID118170948
Molecular FormulaC27H33F3N4O4S
Molecular Weight566.65 g/mol
Exact Mass566.22
IUPAC Name3-[3-[(1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid
SMILESCCn1cc(CCC(CC(=O)O)c2ccc(C(F)(F)F)c(CN3CC(C)Cc4ccccc4S3(O)O)c2)nn1
InChIInChI=1S/C27H33F3N4O4S/c1-3-33-17-23(31-32-33)10-8-20(14-26(35)36)19-9-11-24(27(28,29)30)22(13-19)16-34-15-18(2)12-21-6-4-5-7-25(21)39(34,37)38/h4-7,9,11,13,17-18,20,37-38H,3,8,10,12,14-16H2,1-2H3,(H,35,36)
InChIKeyLTKHUBYGVNNLFP-UHFFFAOYSA-N
XLogP6.23
TPSA111.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.65
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[3-[(1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-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-[(1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid?
The IUPAC name of 3-[3-[(1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid (CID 118170948) is 3-[3-[(1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid.
What is the SMILES notation for 3-[3-[(1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid?
The canonical SMILES for 3-[3-[(1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid is CCn1cc(CCC(CC(=O)O)c2ccc(C(F)(F)F)c(CN3CC(C)Cc4ccccc4S3(O)O)c2)nn1.
What is the InChIKey of 3-[3-[(1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid?
The InChIKey is LTKHUBYGVNNLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O4S/c1-3-33-17-23(31-32-33)10-8-20(14-26(35)36)19-9-11-24(27(28,29)30)22(13-19)16-34-15-18(2)12-21-6-4-5-7-25(21)39(34,37)38/h4-7,9,11,13,17-18,20,37-38H,3,8,10,12,14-16H2,1-2H3,(H,35,36).
What are the key properties of 3-[3-[(1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid?
3-[3-[(1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid has a molecular weight of 566.65 g/mol, XLogP of 6.23, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid is sourced from PubChem (CID 118170948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).