(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

C32H44N2O4S2 — CID 146271914

About (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

(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 (PubChem CID 146271914) has the molecular formula C32H44N2O4S2 and a molecular weight of 584.85 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 146271914
• Molecular Formula: C32H44N2O4S2
• Molecular Weight: 584.85 g/mol
• Exact Mass: 584.27
• IUPAC Name: (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
• SMILES: CCCCC1(CCCC)CSc2cc(O/C=C/C(=O)O)c(SC)cc2N(c2ccc(NC(=O)C(C)(C)C)cc2)C1
• InChI: InChI=1S/C32H44N2O4S2/c1-7-9-16-32(17-10-8-2)21-34(24-13-11-23(12-14-24)33-30(37)31(3,4)5)25-19-28(39-6)26(20-27(25)40-22-32)38-18-15-29(35)36/h11-15,18-20H,7-10,16-17,21-22H2,1-6H3,(H,33,37)(H,35,36)/b18-15+
• InChIKey: ZNIILPIBDNRODY-OBGWFSINSA-N
• XLogP: 8.98
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.85
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCCCC1(CCCC)CSc2cc(O/C=C/C(=O)O)c(SC)cc2N(c2ccc(NC(=O)C(C)(C)C)cc2)C1.

What is the InChIKey of (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?

The InChIKey is ZNIILPIBDNRODY-OBGWFSINSA-N. The full InChI is InChI=1S/C32H44N2O4S2/c1-7-9-16-32(17-10-8-2)21-34(24-13-11-23(12-14-24)33-30(37)31(3,4)5)25-19-28(39-6)26(20-27(25)40-22-32)38-18-15-29(35)36/h11-15,18-20H,7-10,16-17,21-22H2,1-6H3,(H,33,37)(H,35,36)/b18-15+.

What are the key properties of (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?

(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 has a molecular weight of 584.85 g/mol, XLogP of 8.98, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 146271914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).