(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-[2-methyl-5-[2-(2-propan-2-yloxyethoxy)ethoxy]pentan-2-yl]-1,2,4-oxadiazol-3-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one

C31H40ClFN4O7S — CID 174157346

About (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-[2-methyl-5-[2-(2-propan-2-yloxyethoxy)ethoxy]pentan-2-yl]-1,2,4-oxadiazol-3-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one

(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-[2-methyl-5-[2-(2-propan-2-yloxyethoxy)ethoxy]pentan-2-yl]-1,2,4-oxadiazol-3-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one (PubChem CID 174157346) has the molecular formula C31H40ClFN4O7S and a molecular weight of 667.20 g/mol. Its IUPAC name is (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-[2-methyl-5-[2-(2-propan-2-yloxyethoxy)ethoxy]pentan-2-yl]-1,2,4-oxadiazol-3-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one.

Molecular Properties

• Compound Name: (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-[2-methyl-5-[2-(2-propan-2-yloxyethoxy)ethoxy]pentan-2-yl]-1,2,4-oxadiazol-3-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
• PubChem CID: 174157346
• Molecular Formula: C31H40ClFN4O7S
• Molecular Weight: 667.20 g/mol
• Exact Mass: 666.23
• IUPAC Name: (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-[2-methyl-5-[2-(2-propan-2-yloxyethoxy)ethoxy]pentan-2-yl]-1,2,4-oxadiazol-3-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
• SMILES: CC(C)OCCOCCOCCCC(C)(C)c1nc(-c2cc3c(cc2F)S(=O)(=O)C[C@H](N)C(=O)N3Cc2ccc(Cl)cc2)no1
• InChI: InChI=1S/C31H40ClFN4O7S/c1-20(2)43-15-14-42-13-12-41-11-5-10-31(3,4)30-35-28(36-44-30)23-16-26-27(17-24(23)33)45(39,40)19-25(34)29(38)37(26)18-21-6-8-22(32)9-7-21/h6-9,16-17,20,25H,5,10-15,18-19,34H2,1-4H3/t25-/m0/s1
• InChIKey: DAEUYHYAOJFHEF-VWLOTQADSA-N
• XLogP: 4.69
• TPSA: 147.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.20
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-[2-methyl-5-[2-(2-propan-2-yloxyethoxy)ethoxy]pentan-2-yl]-1,2,4-oxadiazol-3-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?

The IUPAC name of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-[2-methyl-5-[2-(2-propan-2-yloxyethoxy)ethoxy]pentan-2-yl]-1,2,4-oxadiazol-3-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one (CID 174157346) is (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-[2-methyl-5-[2-(2-propan-2-yloxyethoxy)ethoxy]pentan-2-yl]-1,2,4-oxadiazol-3-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one.

What is the SMILES notation for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-[2-methyl-5-[2-(2-propan-2-yloxyethoxy)ethoxy]pentan-2-yl]-1,2,4-oxadiazol-3-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?

The canonical SMILES for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-[2-methyl-5-[2-(2-propan-2-yloxyethoxy)ethoxy]pentan-2-yl]-1,2,4-oxadiazol-3-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one is CC(C)OCCOCCOCCCC(C)(C)c1nc(-c2cc3c(cc2F)S(=O)(=O)C[C@H](N)C(=O)N3Cc2ccc(Cl)cc2)no1.

What is the InChIKey of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-[2-methyl-5-[2-(2-propan-2-yloxyethoxy)ethoxy]pentan-2-yl]-1,2,4-oxadiazol-3-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?

The InChIKey is DAEUYHYAOJFHEF-VWLOTQADSA-N. The full InChI is InChI=1S/C31H40ClFN4O7S/c1-20(2)43-15-14-42-13-12-41-11-5-10-31(3,4)30-35-28(36-44-30)23-16-26-27(17-24(23)33)45(39,40)19-25(34)29(38)37(26)18-21-6-8-22(32)9-7-21/h6-9,16-17,20,25H,5,10-15,18-19,34H2,1-4H3/t25-/m0/s1.

What are the key properties of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-[2-methyl-5-[2-(2-propan-2-yloxyethoxy)ethoxy]pentan-2-yl]-1,2,4-oxadiazol-3-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?

(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-[2-methyl-5-[2-(2-propan-2-yloxyethoxy)ethoxy]pentan-2-yl]-1,2,4-oxadiazol-3-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one has a molecular weight of 667.20 g/mol, XLogP of 4.69, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-[2-methyl-5-[2-(2-propan-2-yloxyethoxy)ethoxy]pentan-2-yl]-1,2,4-oxadiazol-3-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one is sourced from PubChem (CID 174157346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).