(3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-8-[(propan-2-ylamino)methyl]-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol

C25H36N2O3S — CID 170541304

About (3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-8-[(propan-2-ylamino)methyl]-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol

(3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-8-[(propan-2-ylamino)methyl]-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol (PubChem CID 170541304) has the molecular formula C25H36N2O3S and a molecular weight of 444.64 g/mol. Its IUPAC name is (3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-8-[(propan-2-ylamino)methyl]-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol.

Molecular Properties

• Compound Name: (3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-8-[(propan-2-ylamino)methyl]-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol
• PubChem CID: 170541304
• Molecular Formula: C25H36N2O3S
• Molecular Weight: 444.64 g/mol
• Exact Mass: 444.24
• IUPAC Name: (3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-8-[(propan-2-ylamino)methyl]-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol
• SMILES: CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(C)C)c(O)cc2[C@@H](c2ccccc2)N1
• InChI: InChI=1S/C25H36N2O3S/c1-5-7-13-25(6-2)17-31(29,30)23-14-20(16-26-18(3)4)22(28)15-21(23)24(27-25)19-11-9-8-10-12-19/h8-12,14-15,18,24,26-28H,5-7,13,16-17H2,1-4H3/t24-,25-/m1/s1
• InChIKey: AOUPNHDMGKGRHL-JWQCQUIFSA-N
• XLogP: 4.70
• TPSA: 78.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.64
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-8-[(propan-2-ylamino)methyl]-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol?

The IUPAC name of (3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-8-[(propan-2-ylamino)methyl]-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol (CID 170541304) is (3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-8-[(propan-2-ylamino)methyl]-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol.

What is the SMILES notation for (3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-8-[(propan-2-ylamino)methyl]-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol?

The canonical SMILES for (3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-8-[(propan-2-ylamino)methyl]-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol is CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(C)C)c(O)cc2[C@@H](c2ccccc2)N1.

What is the InChIKey of (3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-8-[(propan-2-ylamino)methyl]-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol?

The InChIKey is AOUPNHDMGKGRHL-JWQCQUIFSA-N. The full InChI is InChI=1S/C25H36N2O3S/c1-5-7-13-25(6-2)17-31(29,30)23-14-20(16-26-18(3)4)22(28)15-21(23)24(27-25)19-11-9-8-10-12-19/h8-12,14-15,18,24,26-28H,5-7,13,16-17H2,1-4H3/t24-,25-/m1/s1.

What are the key properties of (3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-8-[(propan-2-ylamino)methyl]-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol?

(3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-8-[(propan-2-ylamino)methyl]-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol has a molecular weight of 444.64 g/mol, XLogP of 4.70, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-8-[(propan-2-ylamino)methyl]-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol is sourced from PubChem (CID 170541304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).