2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-2-oxoacetic acid

C25H32N2O6S — CID 67466300

About 2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-2-oxoacetic acid

2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-2-oxoacetic acid (PubChem CID 67466300) has the molecular formula C25H32N2O6S and a molecular weight of 488.61 g/mol. Its IUPAC name is 2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-2-oxoacetic acid.

Molecular Properties

• Compound Name: 2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-2-oxoacetic acid
• PubChem CID: 67466300
• Molecular Formula: C25H32N2O6S
• Molecular Weight: 488.61 g/mol
• Exact Mass: 488.20
• IUPAC Name: 2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-2-oxoacetic acid
• SMILES: CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(=O)C(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
• InChI: InChI=1S/C25H32N2O6S/c1-4-6-12-25(5-2)16-34(31,32)21-13-18(15-26-23(28)24(29)30)20(33-3)14-19(21)22(27-25)17-10-8-7-9-11-17/h7-11,13-14,22,27H,4-6,12,15-16H2,1-3H3,(H,26,28)(H,29,30)/t22-,25-/m1/s1
• InChIKey: KUZXMNYNPRMUEY-RCZVLFRGSA-N
• XLogP: 3.20
• TPSA: 121.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.61
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-2-oxoacetic acid?

The IUPAC name of 2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-2-oxoacetic acid (CID 67466300) is 2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-2-oxoacetic acid.

What is the SMILES notation for 2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-2-oxoacetic acid?

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

What is the InChIKey of 2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-2-oxoacetic acid?

The InChIKey is KUZXMNYNPRMUEY-RCZVLFRGSA-N. The full InChI is InChI=1S/C25H32N2O6S/c1-4-6-12-25(5-2)16-34(31,32)21-13-18(15-26-23(28)24(29)30)20(33-3)14-19(21)22(27-25)17-10-8-7-9-11-17/h7-11,13-14,22,27H,4-6,12,15-16H2,1-3H3,(H,26,28)(H,29,30)/t22-,25-/m1/s1.

What are the key properties of 2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-2-oxoacetic acid?

2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-2-oxoacetic acid has a molecular weight of 488.61 g/mol, XLogP of 3.20, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-2-oxoacetic acid is sourced from PubChem (CID 67466300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).