4-[[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]butanoic acid

C27H40N2O5S — CID 67465956

About 4-[[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]butanoic acid

4-[[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]butanoic acid (PubChem CID 67465956) has the molecular formula C27H40N2O5S and a molecular weight of 504.69 g/mol. Its IUPAC name is 4-[[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]butanoic acid
• PubChem CID: 67465956
• Molecular Formula: C27H40N2O5S
• Molecular Weight: 504.69 g/mol
• Exact Mass: 504.27
• IUPAC Name: 4-[[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]butanoic acid
• SMILES: CCCC[C@]1(CC)CS(O)(O)c2cc(CNCCCC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
• InChI: InChI=1S/C27H40N2O5S/c1-4-6-14-27(5-2)19-35(32,33)24-16-21(18-28-15-10-13-25(30)31)23(34-3)17-22(24)26(29-27)20-11-8-7-9-12-20/h7-9,11-12,16-17,26,28-29,32-33H,4-6,10,13-15,18-19H2,1-3H3,(H,30,31)/t26-,27-/m1/s1
• InChIKey: IJYZOILVLHVEEJ-KAYWLYCHSA-N
• XLogP: 5.79
• TPSA: 111.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.69
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]butanoic acid?

The IUPAC name of 4-[[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]butanoic acid (CID 67465956) is 4-[[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]butanoic acid.

What is the SMILES notation for 4-[[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]butanoic acid?

The canonical SMILES for 4-[[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]butanoic acid is CCCC[C@]1(CC)CS(O)(O)c2cc(CNCCCC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1.

What is the InChIKey of 4-[[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]butanoic acid?

The InChIKey is IJYZOILVLHVEEJ-KAYWLYCHSA-N. The full InChI is InChI=1S/C27H40N2O5S/c1-4-6-14-27(5-2)19-35(32,33)24-16-21(18-28-15-10-13-25(30)31)23(34-3)17-22(24)26(29-27)20-11-8-7-9-12-20/h7-9,11-12,16-17,26,28-29,32-33H,4-6,10,13-15,18-19H2,1-3H3,(H,30,31)/t26-,27-/m1/s1.

What are the key properties of 4-[[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]butanoic acid?

4-[[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]butanoic acid has a molecular weight of 504.69 g/mol, XLogP of 5.79, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]butanoic acid is sourced from PubChem (CID 67465956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).