tert-butyl 2-[[3-butyl-3-ethyl-7-methoxy-5-(4-methoxyphenyl)-2,4-dihydro-1,5-benzothiazepin-8-yl]methoxy]acetate

C30H43NO5S — CID 177169376

IUPACtert-butyl 2-[[3-butyl-3-ethyl-7-methoxy-5-(4-methoxyphenyl)-2,4-dihydro-1,5-benzothiazepin-8-yl]methoxy]acetate
SMILESCCCCC1(CC)CSc2cc(COCC(=O)OC(C)(C)C)c(OC)cc2N(c2ccc(OC)cc2)C1
InChIInChI=1S/C30H43NO5S/c1-8-10-15-30(9-2)20-31(23-11-13-24(33-6)14-12-23)25-17-26(34-7)22(16-27(25)37-21-30)18-35-19-28(32)36-29(3,4)5/h11-14,16-17H,8-10,15,18-21H2,1-7H3
InChIKeyKNLAZNNISCUTNF-UHFFFAOYSA-N
MW529.74 g/mol
LogP7.39
Rot. Bonds11

About tert-butyl 2-[[3-butyl-3-ethyl-7-methoxy-5-(4-methoxyphenyl)-2,4-dihydro-1,5-benzothiazepin-8-yl]methoxy]acetate

tert-butyl 2-[[3-butyl-3-ethyl-7-methoxy-5-(4-methoxyphenyl)-2,4-dihydro-1,5-benzothiazepin-8-yl]methoxy]acetate (PubChem CID 177169376) has the molecular formula C30H43NO5S and a molecular weight of 529.74 g/mol. Its IUPAC name is tert-butyl 2-[[3-butyl-3-ethyl-7-methoxy-5-(4-methoxyphenyl)-2,4-dihydro-1,5-benzothiazepin-8-yl]methoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[3-butyl-3-ethyl-7-methoxy-5-(4-methoxyphenyl)-2,4-dihydro-1,5-benzothiazepin-8-yl]methoxy]acetate
PubChem CID177169376
Molecular FormulaC30H43NO5S
Molecular Weight529.74 g/mol
Exact Mass529.29
IUPAC Nametert-butyl 2-[[3-butyl-3-ethyl-7-methoxy-5-(4-methoxyphenyl)-2,4-dihydro-1,5-benzothiazepin-8-yl]methoxy]acetate
SMILESCCCCC1(CC)CSc2cc(COCC(=O)OC(C)(C)C)c(OC)cc2N(c2ccc(OC)cc2)C1
InChIInChI=1S/C30H43NO5S/c1-8-10-15-30(9-2)20-31(23-11-13-24(33-6)14-12-23)25-17-26(34-7)22(16-27(25)37-21-30)18-35-19-28(32)36-29(3,4)5/h11-14,16-17H,8-10,15,18-21H2,1-7H3
InChIKeyKNLAZNNISCUTNF-UHFFFAOYSA-N
XLogP7.39
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.74
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[[3-butyl-3-ethyl-7-methoxy-5-(4-methoxyphenyl)-2,4-dihydro-1,5-benzothiazepin-8-yl]methoxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

[3-butyl-3-ethyl-7-methoxy-5-(4-methoxyphenyl)-2,4-dihydro-1,5-benzothiazepin-8-yl] trifluoromethanesulfonate
CID 177169368
methyl 2-[(3,3-dibutyl-7-methoxy-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)methylsulfanyl]-2-methylpropanoate
CID 170712102
methyl 2-[[3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-2,4-dihydro-1,5-benzothiazepin-8-yl]methylsulfanyl]-2-methylpropanoate
CID 170712212
(Z)-3-[(3-butyl-3-ethyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
CID 146271750
3-[[3-butyl-3-ethyl-7-(methylamino)-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl]oxy]propanoic acid
CID 154674002
2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]acetic acid
CID 139478217
3-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-2-methoxypropanoic acid
CID 154674016
ethyl 2-[[3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-2-[(4-methoxyphenyl)methyl]-5-phenyl-4H-1λ4,2,5-benzothiadiazepin-8-yl]methylsulfanyl]acetate
CID 174200916
(2R)-2-[[3-[(7-bromo-3-butyl-3-ethyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-3-phenylprop-1-en-2-yl]amino]-2-phenylacetic acid
CID 89363412
3-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]propanoic acid
CID 154673983
(E)-3-[[3,3-dibutyl-5-[4-(2,2-dimethylpropanoylamino)phenyl]-7-methylsulfanyl-2,4-dihydro-1,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid
CID 146271914
methyl 3,3-dibutyl-5-(4-fluorophenyl)-7-methoxy-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepine-8-carboxylate
CID 170940785

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-butyl-3-ethyl-7-methoxy-5-(4-methoxyphenyl)-2,4-dihydro-1,5-benzothiazepin-8-yl]methoxy]acetate?
The IUPAC name of tert-butyl 2-[[3-butyl-3-ethyl-7-methoxy-5-(4-methoxyphenyl)-2,4-dihydro-1,5-benzothiazepin-8-yl]methoxy]acetate (CID 177169376) is tert-butyl 2-[[3-butyl-3-ethyl-7-methoxy-5-(4-methoxyphenyl)-2,4-dihydro-1,5-benzothiazepin-8-yl]methoxy]acetate.
What is the SMILES notation for tert-butyl 2-[[3-butyl-3-ethyl-7-methoxy-5-(4-methoxyphenyl)-2,4-dihydro-1,5-benzothiazepin-8-yl]methoxy]acetate?
The canonical SMILES for tert-butyl 2-[[3-butyl-3-ethyl-7-methoxy-5-(4-methoxyphenyl)-2,4-dihydro-1,5-benzothiazepin-8-yl]methoxy]acetate is CCCCC1(CC)CSc2cc(COCC(=O)OC(C)(C)C)c(OC)cc2N(c2ccc(OC)cc2)C1.
What is the InChIKey of tert-butyl 2-[[3-butyl-3-ethyl-7-methoxy-5-(4-methoxyphenyl)-2,4-dihydro-1,5-benzothiazepin-8-yl]methoxy]acetate?
The InChIKey is KNLAZNNISCUTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43NO5S/c1-8-10-15-30(9-2)20-31(23-11-13-24(33-6)14-12-23)25-17-26(34-7)22(16-27(25)37-21-30)18-35-19-28(32)36-29(3,4)5/h11-14,16-17H,8-10,15,18-21H2,1-7H3.
What are the key properties of tert-butyl 2-[[3-butyl-3-ethyl-7-methoxy-5-(4-methoxyphenyl)-2,4-dihydro-1,5-benzothiazepin-8-yl]methoxy]acetate?
tert-butyl 2-[[3-butyl-3-ethyl-7-methoxy-5-(4-methoxyphenyl)-2,4-dihydro-1,5-benzothiazepin-8-yl]methoxy]acetate has a molecular weight of 529.74 g/mol, XLogP of 7.39, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-butyl-3-ethyl-7-methoxy-5-(4-methoxyphenyl)-2,4-dihydro-1,5-benzothiazepin-8-yl]methoxy]acetate is sourced from PubChem (CID 177169376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).