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

C27H36N2O6S — CID 71237501

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

2-[3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propanoylamino]acetic acid (PubChem CID 71237501) has the molecular formula C27H36N2O6S and a molecular weight of 516.66 g/mol. Its IUPAC name is 2-[3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propanoylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propanoylamino]acetic acid
• PubChem CID: 71237501
• Molecular Formula: C27H36N2O6S
• Molecular Weight: 516.66 g/mol
• Exact Mass: 516.23
• IUPAC Name: 2-[3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propanoylamino]acetic acid
• SMILES: CCCC[C@]1(CC)CS(=O)(=O)c2cc(CCC(=O)NCC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
• InChI: InChI=1S/C27H36N2O6S/c1-4-6-14-27(5-2)18-36(33,34)23-15-20(12-13-24(30)28-17-25(31)32)22(35-3)16-21(23)26(29-27)19-10-8-7-9-11-19/h7-11,15-16,26,29H,4-6,12-14,17-18H2,1-3H3,(H,28,30)(H,31,32)/t26-,27-/m1/s1
• InChIKey: VIVRTOOXGVMLDB-KAYWLYCHSA-N
• XLogP: 3.63
• TPSA: 121.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.66
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propanoylamino]acetic acid (CID 71237501) is 2-[3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propanoylamino]acetic acid.

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

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

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

The InChIKey is VIVRTOOXGVMLDB-KAYWLYCHSA-N. The full InChI is InChI=1S/C27H36N2O6S/c1-4-6-14-27(5-2)18-36(33,34)23-15-20(12-13-24(30)28-17-25(31)32)22(35-3)16-21(23)26(29-27)19-10-8-7-9-11-19/h7-11,15-16,26,29H,4-6,12-14,17-18H2,1-3H3,(H,28,30)(H,31,32)/t26-,27-/m1/s1.

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

2-[3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propanoylamino]acetic acid has a molecular weight of 516.66 g/mol, XLogP of 3.63, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propanoylamino]acetic acid is sourced from PubChem (CID 71237501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).