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

C31H44N2O6S2 — CID 155150160

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

(E)-3-[[3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-[4-(propan-2-ylcarbamoyl)phenyl]-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid (PubChem CID 155150160) has the molecular formula C31H44N2O6S2 and a molecular weight of 604.84 g/mol. Its IUPAC name is (E)-3-[[3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-[4-(propan-2-ylcarbamoyl)phenyl]-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[[3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-[4-(propan-2-ylcarbamoyl)phenyl]-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid
• PubChem CID: 155150160
• Molecular Formula: C31H44N2O6S2
• Molecular Weight: 604.84 g/mol
• Exact Mass: 604.26
• IUPAC Name: (E)-3-[[3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-[4-(propan-2-ylcarbamoyl)phenyl]-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid
• SMILES: CCCCC1(CCCC)CN(c2ccc(C(=O)NC(C)C)cc2)c2cc(SC)c(O/C=C/C(=O)O)cc2S(O)(O)C1
• InChI: InChI=1S/C31H44N2O6S2/c1-6-8-15-31(16-9-7-2)20-33(24-12-10-23(11-13-24)30(36)32-22(3)4)25-18-27(40-5)26(39-17-14-29(34)35)19-28(25)41(37,38)21-31/h10-14,17-19,22,37-38H,6-9,15-16,20-21H2,1-5H3,(H,32,36)(H,34,35)/b17-14+
• InChIKey: LXJUJOYZMYUSHQ-SAPNQHFASA-N
• XLogP: 8.15
• TPSA: 119.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.84
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-1,1-dihydroxy-7-methylsulfanyl-5-[4-(propan-2-ylcarbamoyl)phenyl]-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid?

The IUPAC name of (E)-3-[[3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-[4-(propan-2-ylcarbamoyl)phenyl]-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid (CID 155150160) is (E)-3-[[3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-[4-(propan-2-ylcarbamoyl)phenyl]-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[[3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-[4-(propan-2-ylcarbamoyl)phenyl]-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid?

The canonical SMILES for (E)-3-[[3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-[4-(propan-2-ylcarbamoyl)phenyl]-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid is CCCCC1(CCCC)CN(c2ccc(C(=O)NC(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-1,1-dihydroxy-7-methylsulfanyl-5-[4-(propan-2-ylcarbamoyl)phenyl]-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid?

The InChIKey is LXJUJOYZMYUSHQ-SAPNQHFASA-N. The full InChI is InChI=1S/C31H44N2O6S2/c1-6-8-15-31(16-9-7-2)20-33(24-12-10-23(11-13-24)30(36)32-22(3)4)25-18-27(40-5)26(39-17-14-29(34)35)19-28(25)41(37,38)21-31/h10-14,17-19,22,37-38H,6-9,15-16,20-21H2,1-5H3,(H,32,36)(H,34,35)/b17-14+.

What are the key properties of (E)-3-[[3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-[4-(propan-2-ylcarbamoyl)phenyl]-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid?

(E)-3-[[3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-[4-(propan-2-ylcarbamoyl)phenyl]-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid has a molecular weight of 604.84 g/mol, XLogP of 8.15, 13 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-1,1-dihydroxy-7-methylsulfanyl-5-[4-(propan-2-ylcarbamoyl)phenyl]-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid is sourced from PubChem (CID 155150160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).