methyl 2-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)methylsulfanyl]-2-methylpropanoate

C28H41NO5S2 — CID 174202416

IUPACmethyl 2-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)methylsulfanyl]-2-methylpropanoate
SMILESCCCCC1(CC)CN(c2ccccc2)c2cc(OC)c(CSC(C)(C)C(=O)OC)cc2S(O)(O)C1
InChIInChI=1S/C28H41NO5S2/c1-7-9-15-28(8-2)19-29(22-13-11-10-12-14-22)23-17-24(33-5)21(16-25(23)36(31,32)20-28)18-35-27(3,4)26(30)34-6/h10-14,16-17,31-32H,7-9,15,18-20H2,1-6H3
InChIKeyIYZCXOKJKDYZRK-UHFFFAOYSA-N
MW535.77 g/mol
LogP7.73
Rot. Bonds10

About methyl 2-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)methylsulfanyl]-2-methylpropanoate

methyl 2-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)methylsulfanyl]-2-methylpropanoate (PubChem CID 174202416) has the molecular formula C28H41NO5S2 and a molecular weight of 535.77 g/mol. Its IUPAC name is methyl 2-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)methylsulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)methylsulfanyl]-2-methylpropanoate
PubChem CID174202416
Molecular FormulaC28H41NO5S2
Molecular Weight535.77 g/mol
Exact Mass535.24
IUPAC Namemethyl 2-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)methylsulfanyl]-2-methylpropanoate
SMILESCCCCC1(CC)CN(c2ccccc2)c2cc(OC)c(CSC(C)(C)C(=O)OC)cc2S(O)(O)C1
InChIInChI=1S/C28H41NO5S2/c1-7-9-15-28(8-2)19-29(22-13-11-10-12-14-22)23-17-24(33-5)21(16-25(23)36(31,32)20-28)18-35-27(3,4)26(30)34-6/h10-14,16-17,31-32H,7-9,15,18-20H2,1-6H3
InChIKeyIYZCXOKJKDYZRK-UHFFFAOYSA-N
XLogP7.73
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.77
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)methylsulfanyl]-2-methylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(3,3-dibutyl-7-methoxy-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)methylsulfanyl]-2-methylpropanoate
CID 170712102
(3,3-dibutyl-1,1-dihydroxy-7-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl) trifluoromethanesulfonate
CID 174204010
3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-hydroxypropanoic acid
CID 155025305
3-[(7-bromo-3-butyl-3-ethyl-1,1-dihydroxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]propanoic acid
CID 155025289
3-[(3-butyl-7-chloro-3-ethyl-1,1-dihydroxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid
CID 175351071
methyl (2R)-3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-(tritylamino)propanoate
CID 155025356
3,3-dibutyl-7-ethyl-8-methoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide
CID 146268767
3-[(3-butyl-3-ethyl-1,1-dihydroxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid
CID 175099978
3-butyl-3-ethyl-7-iodo-8-methoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide
CID 146268789
methyl 2-[[3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-2,4-dihydro-1,5-benzothiazepin-8-yl]methylsulfanyl]-2-methylpropanoate
CID 170712212
[3,3-dibutyl-5-(4-fluorophenyl)-1,1-dihydroxy-7-methoxy-2,4-dihydro-1λ4,5-benzothiazepin-8-yl] trifluoromethanesulfonate
CID 174201509
(2S)-3-[[(3R)-3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxy-2-methylpropanoic acid
CID 154618716

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)methylsulfanyl]-2-methylpropanoate?
The IUPAC name of methyl 2-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)methylsulfanyl]-2-methylpropanoate (CID 174202416) is methyl 2-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)methylsulfanyl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)methylsulfanyl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)methylsulfanyl]-2-methylpropanoate is CCCCC1(CC)CN(c2ccccc2)c2cc(OC)c(CSC(C)(C)C(=O)OC)cc2S(O)(O)C1.
What is the InChIKey of methyl 2-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)methylsulfanyl]-2-methylpropanoate?
The InChIKey is IYZCXOKJKDYZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41NO5S2/c1-7-9-15-28(8-2)19-29(22-13-11-10-12-14-22)23-17-24(33-5)21(16-25(23)36(31,32)20-28)18-35-27(3,4)26(30)34-6/h10-14,16-17,31-32H,7-9,15,18-20H2,1-6H3.
What are the key properties of methyl 2-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)methylsulfanyl]-2-methylpropanoate?
methyl 2-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)methylsulfanyl]-2-methylpropanoate has a molecular weight of 535.77 g/mol, XLogP of 7.73, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)methylsulfanyl]-2-methylpropanoate is sourced from PubChem (CID 174202416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).