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

C27H38N2O5S — CID 71238099

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

3-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-methylamino]propanoic acid (PubChem CID 71238099) has the molecular formula C27H38N2O5S and a molecular weight of 502.68 g/mol. Its IUPAC name is 3-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-methylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-methylamino]propanoic acid
• PubChem CID: 71238099
• Molecular Formula: C27H38N2O5S
• Molecular Weight: 502.68 g/mol
• Exact Mass: 502.25
• IUPAC Name: 3-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-methylamino]propanoic acid
• SMILES: CCCC[C@]1(CC)CS(=O)(=O)c2cc(CN(C)CCC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
• InChI: InChI=1S/C27H38N2O5S/c1-5-7-14-27(6-2)19-35(32,33)24-16-21(18-29(3)15-13-25(30)31)23(34-4)17-22(24)26(28-27)20-11-9-8-10-12-20/h8-12,16-17,26,28H,5-7,13-15,18-19H2,1-4H3,(H,30,31)/t26-,27-/m1/s1
• InChIKey: ZZBVYRDSJARZIV-KAYWLYCHSA-N
• XLogP: 4.41
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.68
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-methylamino]propanoic acid (CID 71238099) is 3-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-methylamino]propanoic acid.

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

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

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

The InChIKey is ZZBVYRDSJARZIV-KAYWLYCHSA-N. The full InChI is InChI=1S/C27H38N2O5S/c1-5-7-14-27(6-2)19-35(32,33)24-16-21(18-29(3)15-13-25(30)31)23(34-4)17-22(24)26(28-27)20-11-9-8-10-12-20/h8-12,16-17,26,28H,5-7,13-15,18-19H2,1-4H3,(H,30,31)/t26-,27-/m1/s1.

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

3-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-methylamino]propanoic acid has a molecular weight of 502.68 g/mol, XLogP of 4.41, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-methylamino]propanoic acid is sourced from PubChem (CID 71238099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).