3-(5-cyano-1-methylpyrrol-3-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid

C27H29N3O5S — CID 155466773

About 3-(5-cyano-1-methylpyrrol-3-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid

3-(5-cyano-1-methylpyrrol-3-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid (PubChem CID 155466773) has the molecular formula C27H29N3O5S and a molecular weight of 507.61 g/mol. Its IUPAC name is 3-(5-cyano-1-methylpyrrol-3-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-(5-cyano-1-methylpyrrol-3-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid
• PubChem CID: 155466773
• Molecular Formula: C27H29N3O5S
• Molecular Weight: 507.61 g/mol
• Exact Mass: 507.18
• IUPAC Name: 3-(5-cyano-1-methylpyrrol-3-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid
• SMILES: CC[C@@H]1CN(Cc2cc(C(CC(=O)O)c3cc(C#N)n(C)c3)ccc2C)S(=O)(=O)c2ccccc2O1
• InChI: InChI=1S/C27H29N3O5S/c1-4-23-17-30(36(33,34)26-8-6-5-7-25(26)35-23)16-20-11-19(10-9-18(20)2)24(13-27(31)32)21-12-22(14-28)29(3)15-21/h5-12,15,23-24H,4,13,16-17H2,1-3H3,(H,31,32)/t23-,24?/m1/s1
• InChIKey: LYXFQQUARRWESA-MIHMCVIASA-N
• XLogP: 4.17
• TPSA: 112.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(5-cyano-1-methylpyrrol-3-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid?

The IUPAC name of 3-(5-cyano-1-methylpyrrol-3-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid (CID 155466773) is 3-(5-cyano-1-methylpyrrol-3-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid.

What is the SMILES notation for 3-(5-cyano-1-methylpyrrol-3-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid?

The canonical SMILES for 3-(5-cyano-1-methylpyrrol-3-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid is CC[C@@H]1CN(Cc2cc(C(CC(=O)O)c3cc(C#N)n(C)c3)ccc2C)S(=O)(=O)c2ccccc2O1.

What is the InChIKey of 3-(5-cyano-1-methylpyrrol-3-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid?

The InChIKey is LYXFQQUARRWESA-MIHMCVIASA-N. The full InChI is InChI=1S/C27H29N3O5S/c1-4-23-17-30(36(33,34)26-8-6-5-7-25(26)35-23)16-20-11-19(10-9-18(20)2)24(13-27(31)32)21-12-22(14-28)29(3)15-21/h5-12,15,23-24H,4,13,16-17H2,1-3H3,(H,31,32)/t23-,24?/m1/s1.

What are the key properties of 3-(5-cyano-1-methylpyrrol-3-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid?

3-(5-cyano-1-methylpyrrol-3-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid has a molecular weight of 507.61 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-cyano-1-methylpyrrol-3-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid is sourced from PubChem (CID 155466773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).