(3R)-3-[3-[[(4R)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid

C29H37FN4O5S — CID 142376597

About (3R)-3-[3-[[(4R)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid

(3R)-3-[3-[[(4R)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid (PubChem CID 142376597) has the molecular formula C29H37FN4O5S and a molecular weight of 572.70 g/mol. Its IUPAC name is (3R)-3-[3-[[(4R)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[3-[[(4R)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid
• PubChem CID: 142376597
• Molecular Formula: C29H37FN4O5S
• Molecular Weight: 572.70 g/mol
• Exact Mass: 572.25
• IUPAC Name: (3R)-3-[3-[[(4R)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid
• SMILES: CCCn1cc(CO[C@H](c2ccc(C)c(CN3C[C@H](C)Cc4ccc(F)cc4S3(=O)=O)c2)C(C)(C)C(=O)O)nn1
• InChI: InChI=1S/C29H37FN4O5S/c1-6-11-33-17-25(31-32-33)18-39-27(29(4,5)28(35)36)22-8-7-20(3)23(13-22)16-34-15-19(2)12-21-9-10-24(30)14-26(21)40(34,37)38/h7-10,13-14,17,19,27H,6,11-12,15-16,18H2,1-5H3,(H,35,36)/t19-,27-/m1/s1
• InChIKey: RFIVEAVANYPQLX-XHCCPWGMSA-N
• XLogP: 4.89
• TPSA: 114.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.70
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[[(4R)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid?

The IUPAC name of (3R)-3-[3-[[(4R)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid (CID 142376597) is (3R)-3-[3-[[(4R)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid.

What is the SMILES notation for (3R)-3-[3-[[(4R)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid?

The canonical SMILES for (3R)-3-[3-[[(4R)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid is CCCn1cc(CO[C@H](c2ccc(C)c(CN3C[C@H](C)Cc4ccc(F)cc4S3(=O)=O)c2)C(C)(C)C(=O)O)nn1.

What is the InChIKey of (3R)-3-[3-[[(4R)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid?

The InChIKey is RFIVEAVANYPQLX-XHCCPWGMSA-N. The full InChI is InChI=1S/C29H37FN4O5S/c1-6-11-33-17-25(31-32-33)18-39-27(29(4,5)28(35)36)22-8-7-20(3)23(13-22)16-34-15-19(2)12-21-9-10-24(30)14-26(21)40(34,37)38/h7-10,13-14,17,19,27H,6,11-12,15-16,18H2,1-5H3,(H,35,36)/t19-,27-/m1/s1.

What are the key properties of (3R)-3-[3-[[(4R)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid?

(3R)-3-[3-[[(4R)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid has a molecular weight of 572.70 g/mol, XLogP of 4.89, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[3-[[(4R)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid is sourced from PubChem (CID 142376597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).