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

C28H38N4O5S — CID 146220423

IUPAC(1-ethyltriazol-4-yl)methyl 3-[3-[(1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropaneperoxoate
SMILESCCn1cc(COOC(=O)C(C)(C)Cc2ccc(C)c(CN3CC(C)Cc4ccccc4S3(O)O)c2)nn1
InChIInChI=1S/C28H38N4O5S/c1-6-31-18-25(29-30-31)19-36-37-27(33)28(4,5)15-22-12-11-21(3)24(14-22)17-32-16-20(2)13-23-9-7-8-10-26(23)38(32,34)35/h7-12,14,18,20,34-35H,6,13,15-17,19H2,1-5H3
InChIKeyIMMMJNHKACVFHM-UHFFFAOYSA-N
MW542.70 g/mol
LogP5.57
Rot. Bonds9

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

(1-ethyltriazol-4-yl)methyl 3-[3-[(1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropaneperoxoate (PubChem CID 146220423) has the molecular formula C28H38N4O5S and a molecular weight of 542.70 g/mol. Its IUPAC name is (1-ethyltriazol-4-yl)methyl 3-[3-[(1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropaneperoxoate.

Molecular Properties

Compound Name(1-ethyltriazol-4-yl)methyl 3-[3-[(1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropaneperoxoate
PubChem CID146220423
Molecular FormulaC28H38N4O5S
Molecular Weight542.70 g/mol
Exact Mass542.26
IUPAC Name(1-ethyltriazol-4-yl)methyl 3-[3-[(1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropaneperoxoate
SMILESCCn1cc(COOC(=O)C(C)(C)Cc2ccc(C)c(CN3CC(C)Cc4ccccc4S3(O)O)c2)nn1
InChIInChI=1S/C28H38N4O5S/c1-6-31-18-25(29-30-31)19-36-37-27(33)28(4,5)15-22-12-11-21(3)24(14-22)17-32-16-20(2)13-23-9-7-8-10-26(23)38(32,34)35/h7-12,14,18,20,34-35H,6,13,15-17,19H2,1-5H3
InChIKeyIMMMJNHKACVFHM-UHFFFAOYSA-N
XLogP5.57
TPSA109.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.70
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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

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Related Compounds

(3R)-5-(1-ethyltriazol-4-yl)-2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]pentanoic acid
CID 166958807
3-[3-[(4-ethyl-1,1-dihydroxy-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethyl-N-pyridin-3-ylpropanamide
CID 146220335
(3R)-2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide
CID 135124291
(4S)-4-[3-[[(4S)-4-ethyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-4-[(1-ethyltriazol-4-yl)methoxy]-3,3-dimethyl-1-pyridin-3-ylbutan-2-one
CID 158559403
3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide
CID 146220403
(3R)-3-[4-[[(4S)-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl]methyl]-5-methylthiophen-2-yl]-5-(1-ethyltriazol-4-yl)-2,2-dimethylpentanoic acid
CID 146403346
3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentan-1-ol
CID 118170864
4-[3-[[4-[[2-carboxy-1-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2-methylpropoxy]methyl]triazol-1-yl]methyl]phenyl]-2-fluorobenzoic acid
CID 146423571
3-[3-[[(4S)-4-ethyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanamide
CID 146220463
tert-butyl 4-[[4-[[1-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-methoxy-2,2-dimethyl-3-oxopropoxy]methyl]triazol-1-yl]methyl]piperidine-1-carboxylate
CID 146423634
(3R)-2,2-dimethyl-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid
CID 146233255
ethyl 5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]pentanoate
CID 118188866

Frequently Asked Questions

What is the IUPAC name of (1-ethyltriazol-4-yl)methyl 3-[3-[(1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropaneperoxoate?
The IUPAC name of (1-ethyltriazol-4-yl)methyl 3-[3-[(1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropaneperoxoate (CID 146220423) is (1-ethyltriazol-4-yl)methyl 3-[3-[(1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropaneperoxoate.
What is the SMILES notation for (1-ethyltriazol-4-yl)methyl 3-[3-[(1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropaneperoxoate?
The canonical SMILES for (1-ethyltriazol-4-yl)methyl 3-[3-[(1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropaneperoxoate is CCn1cc(COOC(=O)C(C)(C)Cc2ccc(C)c(CN3CC(C)Cc4ccccc4S3(O)O)c2)nn1.
What is the InChIKey of (1-ethyltriazol-4-yl)methyl 3-[3-[(1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropaneperoxoate?
The InChIKey is IMMMJNHKACVFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O5S/c1-6-31-18-25(29-30-31)19-36-37-27(33)28(4,5)15-22-12-11-21(3)24(14-22)17-32-16-20(2)13-23-9-7-8-10-26(23)38(32,34)35/h7-12,14,18,20,34-35H,6,13,15-17,19H2,1-5H3.
What are the key properties of (1-ethyltriazol-4-yl)methyl 3-[3-[(1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropaneperoxoate?
(1-ethyltriazol-4-yl)methyl 3-[3-[(1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropaneperoxoate has a molecular weight of 542.70 g/mol, XLogP of 5.57, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyltriazol-4-yl)methyl 3-[3-[(1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropaneperoxoate is sourced from PubChem (CID 146220423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).