5-(1-ethyltriazol-4-yl)-3-[3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]pentanoic acid

C27H31F3N4O4S — CID 118170949

IUPAC5-(1-ethyltriazol-4-yl)-3-[3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]pentanoic acid
SMILESCCn1cc(CCC(CC(=O)O)c2ccc(C(F)(F)F)c(CN3CC(C)Cc4ccccc4S3(=O)=O)c2)nn1
InChIInChI=1S/C27H31F3N4O4S/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/h4-7,9,11,13,17-18,20H,3,8,10,12,14-16H2,1-2H3,(H,35,36)
InChIKeyLJYJNPDCJALUPO-UHFFFAOYSA-N
MW564.63 g/mol
LogP4.89
Rot. Bonds9

About 5-(1-ethyltriazol-4-yl)-3-[3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]pentanoic acid

5-(1-ethyltriazol-4-yl)-3-[3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]pentanoic acid (PubChem CID 118170949) has the molecular formula C27H31F3N4O4S and a molecular weight of 564.63 g/mol. Its IUPAC name is 5-(1-ethyltriazol-4-yl)-3-[3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]pentanoic acid.

Molecular Properties

Compound Name5-(1-ethyltriazol-4-yl)-3-[3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]pentanoic acid
PubChem CID118170949
Molecular FormulaC27H31F3N4O4S
Molecular Weight564.63 g/mol
Exact Mass564.20
IUPAC Name5-(1-ethyltriazol-4-yl)-3-[3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]pentanoic acid
SMILESCCn1cc(CCC(CC(=O)O)c2ccc(C(F)(F)F)c(CN3CC(C)Cc4ccccc4S3(=O)=O)c2)nn1
InChIInChI=1S/C27H31F3N4O4S/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/h4-7,9,11,13,17-18,20H,3,8,10,12,14-16H2,1-2H3,(H,35,36)
InChIKeyLJYJNPDCJALUPO-UHFFFAOYSA-N
XLogP4.89
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.63
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(1-ethyltriazol-4-yl)-3-[3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(1-ethyltriazol-4-yl)-3-[3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]pentanoic acid?
The IUPAC name of 5-(1-ethyltriazol-4-yl)-3-[3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]pentanoic acid (CID 118170949) is 5-(1-ethyltriazol-4-yl)-3-[3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]pentanoic acid.
What is the SMILES notation for 5-(1-ethyltriazol-4-yl)-3-[3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]pentanoic acid?
The canonical SMILES for 5-(1-ethyltriazol-4-yl)-3-[3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]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 5-(1-ethyltriazol-4-yl)-3-[3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]pentanoic acid?
The InChIKey is LJYJNPDCJALUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4O4S/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/h4-7,9,11,13,17-18,20H,3,8,10,12,14-16H2,1-2H3,(H,35,36).
What are the key properties of 5-(1-ethyltriazol-4-yl)-3-[3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]pentanoic acid?
5-(1-ethyltriazol-4-yl)-3-[3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]pentanoic acid has a molecular weight of 564.63 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-ethyltriazol-4-yl)-3-[3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-(trifluoromethyl)phenyl]pentanoic acid is sourced from PubChem (CID 118170949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).