5-(1-ethyltriazol-4-yl)-3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]pentanoic acid

C27H35FN4O4S — CID 118170687

IUPAC5-(1-ethyltriazol-4-yl)-3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]pentanoic acid
SMILESCCn1cc(CCC(CC(=O)O)c2ccc(C)c(CN3CC(C)Cc4ccc(F)cc4S3(O)O)c2)nn1
InChIInChI=1S/C27H35FN4O4S/c1-4-31-17-25(29-30-31)10-8-21(13-27(33)34)20-6-5-19(3)23(12-20)16-32-15-18(2)11-22-7-9-24(28)14-26(22)37(32,35)36/h5-7,9,12,14,17-18,21,35-36H,4,8,10-11,13,15-16H2,1-3H3,(H,33,34)
InChIKeyNKIFPBIZXRYXCT-UHFFFAOYSA-N
MW530.67 g/mol
LogP5.66
Rot. Bonds9

About 5-(1-ethyltriazol-4-yl)-3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]pentanoic acid

5-(1-ethyltriazol-4-yl)-3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]pentanoic acid (PubChem CID 118170687) has the molecular formula C27H35FN4O4S and a molecular weight of 530.67 g/mol. Its IUPAC name is 5-(1-ethyltriazol-4-yl)-3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]pentanoic acid.

Molecular Properties

Compound Name5-(1-ethyltriazol-4-yl)-3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]pentanoic acid
PubChem CID118170687
Molecular FormulaC27H35FN4O4S
Molecular Weight530.67 g/mol
Exact Mass530.24
IUPAC Name5-(1-ethyltriazol-4-yl)-3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]pentanoic acid
SMILESCCn1cc(CCC(CC(=O)O)c2ccc(C)c(CN3CC(C)Cc4ccc(F)cc4S3(O)O)c2)nn1
InChIInChI=1S/C27H35FN4O4S/c1-4-31-17-25(29-30-31)10-8-21(13-27(33)34)20-6-5-19(3)23(12-20)16-32-15-18(2)11-22-7-9-24(28)14-26(22)37(32,35)36/h5-7,9,12,14,17-18,21,35-36H,4,8,10-11,13,15-16H2,1-3H3,(H,33,34)
InChIKeyNKIFPBIZXRYXCT-UHFFFAOYSA-N
XLogP5.66
TPSA111.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-ethyltriazol-4-yl)-3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]pentanoic acid?
The IUPAC name of 5-(1-ethyltriazol-4-yl)-3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]pentanoic acid (CID 118170687) is 5-(1-ethyltriazol-4-yl)-3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]pentanoic acid.
What is the SMILES notation for 5-(1-ethyltriazol-4-yl)-3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]pentanoic acid?
The canonical SMILES for 5-(1-ethyltriazol-4-yl)-3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]pentanoic acid is CCn1cc(CCC(CC(=O)O)c2ccc(C)c(CN3CC(C)Cc4ccc(F)cc4S3(O)O)c2)nn1.
What is the InChIKey of 5-(1-ethyltriazol-4-yl)-3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]pentanoic acid?
The InChIKey is NKIFPBIZXRYXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN4O4S/c1-4-31-17-25(29-30-31)10-8-21(13-27(33)34)20-6-5-19(3)23(12-20)16-32-15-18(2)11-22-7-9-24(28)14-26(22)37(32,35)36/h5-7,9,12,14,17-18,21,35-36H,4,8,10-11,13,15-16H2,1-3H3,(H,33,34).
What are the key properties of 5-(1-ethyltriazol-4-yl)-3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]pentanoic acid?
5-(1-ethyltriazol-4-yl)-3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]pentanoic acid has a molecular weight of 530.67 g/mol, XLogP of 5.66, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-ethyltriazol-4-yl)-3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]pentanoic acid is sourced from PubChem (CID 118170687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).