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

C27H33FN4O4S — CID 122662495

IUPAC5-(1-ethyltriazol-4-yl)-3-[4-(fluoromethyl)-3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]phenyl]pentanoic acid
SMILESCCn1cc(CCC(CC(=O)O)c2ccc(CF)c(CN3CC(C)Cc4ccccc4S3(=O)=O)c2)nn1
InChIInChI=1S/C27H33FN4O4S/c1-3-31-18-25(29-30-31)11-10-21(14-27(33)34)20-8-9-23(15-28)24(13-20)17-32-16-19(2)12-22-6-4-5-7-26(22)37(32,35)36/h4-9,13,18-19,21H,3,10-12,14-17H2,1-2H3,(H,33,34)
InChIKeyZNRGPHVAIJKRSH-UHFFFAOYSA-N
MW528.65 g/mol
LogP4.34
Rot. Bonds10

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

5-(1-ethyltriazol-4-yl)-3-[4-(fluoromethyl)-3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]phenyl]pentanoic acid (PubChem CID 122662495) has the molecular formula C27H33FN4O4S and a molecular weight of 528.65 g/mol. Its IUPAC name is 5-(1-ethyltriazol-4-yl)-3-[4-(fluoromethyl)-3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]phenyl]pentanoic acid.

Molecular Properties

Compound Name5-(1-ethyltriazol-4-yl)-3-[4-(fluoromethyl)-3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]phenyl]pentanoic acid
PubChem CID122662495
Molecular FormulaC27H33FN4O4S
Molecular Weight528.65 g/mol
Exact Mass528.22
IUPAC Name5-(1-ethyltriazol-4-yl)-3-[4-(fluoromethyl)-3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]phenyl]pentanoic acid
SMILESCCn1cc(CCC(CC(=O)O)c2ccc(CF)c(CN3CC(C)Cc4ccccc4S3(=O)=O)c2)nn1
InChIInChI=1S/C27H33FN4O4S/c1-3-31-18-25(29-30-31)11-10-21(14-27(33)34)20-8-9-23(15-28)24(13-20)17-32-16-19(2)12-22-6-4-5-7-26(22)37(32,35)36/h4-9,13,18-19,21H,3,10-12,14-17H2,1-2H3,(H,33,34)
InChIKeyZNRGPHVAIJKRSH-UHFFFAOYSA-N
XLogP4.34
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-ethyltriazol-4-yl)-3-[4-(fluoromethyl)-3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]phenyl]pentanoic acid?
The IUPAC name of 5-(1-ethyltriazol-4-yl)-3-[4-(fluoromethyl)-3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]phenyl]pentanoic acid (CID 122662495) is 5-(1-ethyltriazol-4-yl)-3-[4-(fluoromethyl)-3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]phenyl]pentanoic acid.
What is the SMILES notation for 5-(1-ethyltriazol-4-yl)-3-[4-(fluoromethyl)-3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]phenyl]pentanoic acid?
The canonical SMILES for 5-(1-ethyltriazol-4-yl)-3-[4-(fluoromethyl)-3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]phenyl]pentanoic acid is CCn1cc(CCC(CC(=O)O)c2ccc(CF)c(CN3CC(C)Cc4ccccc4S3(=O)=O)c2)nn1.
What is the InChIKey of 5-(1-ethyltriazol-4-yl)-3-[4-(fluoromethyl)-3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]phenyl]pentanoic acid?
The InChIKey is ZNRGPHVAIJKRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O4S/c1-3-31-18-25(29-30-31)11-10-21(14-27(33)34)20-8-9-23(15-28)24(13-20)17-32-16-19(2)12-22-6-4-5-7-26(22)37(32,35)36/h4-9,13,18-19,21H,3,10-12,14-17H2,1-2H3,(H,33,34).
What are the key properties of 5-(1-ethyltriazol-4-yl)-3-[4-(fluoromethyl)-3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]phenyl]pentanoic acid?
5-(1-ethyltriazol-4-yl)-3-[4-(fluoromethyl)-3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]phenyl]pentanoic acid has a molecular weight of 528.65 g/mol, XLogP of 4.34, 10 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-[4-(fluoromethyl)-3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]phenyl]pentanoic acid is sourced from PubChem (CID 122662495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).