3-[3-[[7-[3-(dimethylamino)propyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-(4-fluoro-2-methylphenyl)propanoic acid

C33H41FN2O4S — CID 118170011

About 3-[3-[[7-[3-(dimethylamino)propyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-(4-fluoro-2-methylphenyl)propanoic acid

3-[3-[[7-[3-(dimethylamino)propyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-(4-fluoro-2-methylphenyl)propanoic acid (PubChem CID 118170011) has the molecular formula C33H41FN2O4S and a molecular weight of 580.77 g/mol. Its IUPAC name is 3-[3-[[7-[3-(dimethylamino)propyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-(4-fluoro-2-methylphenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[7-[3-(dimethylamino)propyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-(4-fluoro-2-methylphenyl)propanoic acid
• PubChem CID: 118170011
• Molecular Formula: C33H41FN2O4S
• Molecular Weight: 580.77 g/mol
• Exact Mass: 580.28
• IUPAC Name: 3-[3-[[7-[3-(dimethylamino)propyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-(4-fluoro-2-methylphenyl)propanoic acid
• SMILES: Cc1ccc(C(CC(=O)O)c2ccc(F)cc2C)cc1CN1CC(C)Cc2cc(CCCN(C)C)ccc2S1(=O)=O
• InChI: InChI=1S/C33H41FN2O4S/c1-22-15-27-17-25(7-6-14-35(4)5)9-13-32(27)41(39,40)36(20-22)21-28-18-26(10-8-23(28)2)31(19-33(37)38)30-12-11-29(34)16-24(30)3/h8-13,16-18,22,31H,6-7,14-15,19-21H2,1-5H3,(H,37,38)
• InChIKey: BQKAFUSUOCKJSO-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 77.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.77
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[7-[3-(dimethylamino)propyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-(4-fluoro-2-methylphenyl)propanoic acid?

The IUPAC name of 3-[3-[[7-[3-(dimethylamino)propyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-(4-fluoro-2-methylphenyl)propanoic acid (CID 118170011) is 3-[3-[[7-[3-(dimethylamino)propyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-(4-fluoro-2-methylphenyl)propanoic acid.

What is the SMILES notation for 3-[3-[[7-[3-(dimethylamino)propyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-(4-fluoro-2-methylphenyl)propanoic acid?

The canonical SMILES for 3-[3-[[7-[3-(dimethylamino)propyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-(4-fluoro-2-methylphenyl)propanoic acid is Cc1ccc(C(CC(=O)O)c2ccc(F)cc2C)cc1CN1CC(C)Cc2cc(CCCN(C)C)ccc2S1(=O)=O.

What is the InChIKey of 3-[3-[[7-[3-(dimethylamino)propyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-(4-fluoro-2-methylphenyl)propanoic acid?

The InChIKey is BQKAFUSUOCKJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41FN2O4S/c1-22-15-27-17-25(7-6-14-35(4)5)9-13-32(27)41(39,40)36(20-22)21-28-18-26(10-8-23(28)2)31(19-33(37)38)30-12-11-29(34)16-24(30)3/h8-13,16-18,22,31H,6-7,14-15,19-21H2,1-5H3,(H,37,38).

What are the key properties of 3-[3-[[7-[3-(dimethylamino)propyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-(4-fluoro-2-methylphenyl)propanoic acid?

3-[3-[[7-[3-(dimethylamino)propyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-(4-fluoro-2-methylphenyl)propanoic acid has a molecular weight of 580.77 g/mol, XLogP of 5.93, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[7-[3-(dimethylamino)propyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-(4-fluoro-2-methylphenyl)propanoic acid is sourced from PubChem (CID 118170011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).