(E)-3-[[3,3-dibutyl-5-[4-(3,3-dimethylbutylamino)phenyl]-1,1-dihydroxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid

C33H50N2O5S2 — CID 175543725

IUPAC(E)-3-[[3,3-dibutyl-5-[4-(3,3-dimethylbutylamino)phenyl]-1,1-dihydroxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid
SMILESCCCCC1(CCCC)CN(c2ccc(NCCC(C)(C)C)cc2)c2cc(SC)c(O/C=C/C(=O)O)cc2S(O)(O)C1
InChIInChI=1S/C33H50N2O5S2/c1-7-9-16-33(17-10-8-2)23-35(26-13-11-25(12-14-26)34-19-18-32(3,4)5)27-21-29(41-6)28(40-20-15-31(36)37)22-30(27)42(38,39)24-33/h11-15,20-22,34,38-39H,7-10,16-19,23-24H2,1-6H3,(H,36,37)/b20-15+
InChIKeyXHHLJSJFAHDEQC-HMMYKYKNSA-N
MW618.91 g/mol
LogP9.86
Rot. Bonds14

About (E)-3-[[3,3-dibutyl-5-[4-(3,3-dimethylbutylamino)phenyl]-1,1-dihydroxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid

(E)-3-[[3,3-dibutyl-5-[4-(3,3-dimethylbutylamino)phenyl]-1,1-dihydroxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid (PubChem CID 175543725) has the molecular formula C33H50N2O5S2 and a molecular weight of 618.91 g/mol. Its IUPAC name is (E)-3-[[3,3-dibutyl-5-[4-(3,3-dimethylbutylamino)phenyl]-1,1-dihydroxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[[3,3-dibutyl-5-[4-(3,3-dimethylbutylamino)phenyl]-1,1-dihydroxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid
PubChem CID175543725
Molecular FormulaC33H50N2O5S2
Molecular Weight618.91 g/mol
Exact Mass618.32
IUPAC Name(E)-3-[[3,3-dibutyl-5-[4-(3,3-dimethylbutylamino)phenyl]-1,1-dihydroxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid
SMILESCCCCC1(CCCC)CN(c2ccc(NCCC(C)(C)C)cc2)c2cc(SC)c(O/C=C/C(=O)O)cc2S(O)(O)C1
InChIInChI=1S/C33H50N2O5S2/c1-7-9-16-33(17-10-8-2)23-35(26-13-11-25(12-14-26)34-19-18-32(3,4)5)27-21-29(41-6)28(40-20-15-31(36)37)22-30(27)42(38,39)24-33/h11-15,20-22,34,38-39H,7-10,16-19,23-24H2,1-6H3,(H,36,37)/b20-15+
InChIKeyXHHLJSJFAHDEQC-HMMYKYKNSA-N
XLogP9.86
TPSA102.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.91
LogP ≤ 59.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[[3,3-dibutyl-5-[4-(3,3-dimethylbutylamino)phenyl]-1,1-dihydroxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid?
The IUPAC name of (E)-3-[[3,3-dibutyl-5-[4-(3,3-dimethylbutylamino)phenyl]-1,1-dihydroxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid (CID 175543725) is (E)-3-[[3,3-dibutyl-5-[4-(3,3-dimethylbutylamino)phenyl]-1,1-dihydroxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[[3,3-dibutyl-5-[4-(3,3-dimethylbutylamino)phenyl]-1,1-dihydroxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid?
The canonical SMILES for (E)-3-[[3,3-dibutyl-5-[4-(3,3-dimethylbutylamino)phenyl]-1,1-dihydroxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid is CCCCC1(CCCC)CN(c2ccc(NCCC(C)(C)C)cc2)c2cc(SC)c(O/C=C/C(=O)O)cc2S(O)(O)C1.
What is the InChIKey of (E)-3-[[3,3-dibutyl-5-[4-(3,3-dimethylbutylamino)phenyl]-1,1-dihydroxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid?
The InChIKey is XHHLJSJFAHDEQC-HMMYKYKNSA-N. The full InChI is InChI=1S/C33H50N2O5S2/c1-7-9-16-33(17-10-8-2)23-35(26-13-11-25(12-14-26)34-19-18-32(3,4)5)27-21-29(41-6)28(40-20-15-31(36)37)22-30(27)42(38,39)24-33/h11-15,20-22,34,38-39H,7-10,16-19,23-24H2,1-6H3,(H,36,37)/b20-15+.
What are the key properties of (E)-3-[[3,3-dibutyl-5-[4-(3,3-dimethylbutylamino)phenyl]-1,1-dihydroxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid?
(E)-3-[[3,3-dibutyl-5-[4-(3,3-dimethylbutylamino)phenyl]-1,1-dihydroxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid has a molecular weight of 618.91 g/mol, XLogP of 9.86, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[3,3-dibutyl-5-[4-(3,3-dimethylbutylamino)phenyl]-1,1-dihydroxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid is sourced from PubChem (CID 175543725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).