(E)-3-[[3,3-dibutyl-5-[4-(3,3-dimethylbutanoylamino)phenyl]-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid

C33H46N2O6S2 — CID 146271994

IUPAC(E)-3-[[3,3-dibutyl-5-[4-(3,3-dimethylbutanoylamino)phenyl]-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid
SMILESCCCCC1(CCCC)CN(c2ccc(NC(=O)CC(C)(C)C)cc2)c2cc(SC)c(O/C=C/C(=O)O)cc2S(=O)(=O)C1
InChIInChI=1S/C33H46N2O6S2/c1-7-9-16-33(17-10-8-2)22-35(25-13-11-24(12-14-25)34-30(36)21-32(3,4)5)26-19-28(42-6)27(41-18-15-31(37)38)20-29(26)43(39,40)23-33/h11-15,18-20H,7-10,16-17,21-23H2,1-6H3,(H,34,36)(H,37,38)/b18-15+
InChIKeyVMHFBOQXLZRZCI-OBGWFSINSA-N
MW630.87 g/mol
LogP8.05
Rot. Bonds13

About (E)-3-[[3,3-dibutyl-5-[4-(3,3-dimethylbutanoylamino)phenyl]-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid

(E)-3-[[3,3-dibutyl-5-[4-(3,3-dimethylbutanoylamino)phenyl]-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid (PubChem CID 146271994) has the molecular formula C33H46N2O6S2 and a molecular weight of 630.87 g/mol. Its IUPAC name is (E)-3-[[3,3-dibutyl-5-[4-(3,3-dimethylbutanoylamino)phenyl]-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[[3,3-dibutyl-5-[4-(3,3-dimethylbutanoylamino)phenyl]-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid
PubChem CID146271994
Molecular FormulaC33H46N2O6S2
Molecular Weight630.87 g/mol
Exact Mass630.28
IUPAC Name(E)-3-[[3,3-dibutyl-5-[4-(3,3-dimethylbutanoylamino)phenyl]-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid
SMILESCCCCC1(CCCC)CN(c2ccc(NC(=O)CC(C)(C)C)cc2)c2cc(SC)c(O/C=C/C(=O)O)cc2S(=O)(=O)C1
InChIInChI=1S/C33H46N2O6S2/c1-7-9-16-33(17-10-8-2)22-35(25-13-11-24(12-14-25)34-30(36)21-32(3,4)5)26-19-28(42-6)27(41-18-15-31(37)38)20-29(26)43(39,40)23-33/h11-15,18-20H,7-10,16-17,21-23H2,1-6H3,(H,34,36)(H,37,38)/b18-15+
InChIKeyVMHFBOQXLZRZCI-OBGWFSINSA-N
XLogP8.05
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.87
LogP ≤ 58.05
H-Bond Donors ≤ 52
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-dimethylbutanoylamino)phenyl]-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid?
The IUPAC name of (E)-3-[[3,3-dibutyl-5-[4-(3,3-dimethylbutanoylamino)phenyl]-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid (CID 146271994) is (E)-3-[[3,3-dibutyl-5-[4-(3,3-dimethylbutanoylamino)phenyl]-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[[3,3-dibutyl-5-[4-(3,3-dimethylbutanoylamino)phenyl]-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid?
The canonical SMILES for (E)-3-[[3,3-dibutyl-5-[4-(3,3-dimethylbutanoylamino)phenyl]-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid is CCCCC1(CCCC)CN(c2ccc(NC(=O)CC(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-dimethylbutanoylamino)phenyl]-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid?
The InChIKey is VMHFBOQXLZRZCI-OBGWFSINSA-N. The full InChI is InChI=1S/C33H46N2O6S2/c1-7-9-16-33(17-10-8-2)22-35(25-13-11-24(12-14-25)34-30(36)21-32(3,4)5)26-19-28(42-6)27(41-18-15-31(37)38)20-29(26)43(39,40)23-33/h11-15,18-20H,7-10,16-17,21-23H2,1-6H3,(H,34,36)(H,37,38)/b18-15+.
What are the key properties of (E)-3-[[3,3-dibutyl-5-[4-(3,3-dimethylbutanoylamino)phenyl]-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid?
(E)-3-[[3,3-dibutyl-5-[4-(3,3-dimethylbutanoylamino)phenyl]-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid has a molecular weight of 630.87 g/mol, XLogP of 8.05, 13 rotatable bonds, 2 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-dimethylbutanoylamino)phenyl]-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid is sourced from PubChem (CID 146271994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).