(2S)-2-[3-[(4-fluorophenyl)methyl]-6,9-dimethyl-7-(4-methylphenyl)-2,2-dioxo-4,5-dihydro-1H-2λ6,1,3-benzothiadiazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C30H35FN2O5S — CID 118583920

About (2S)-2-[3-[(4-fluorophenyl)methyl]-6,9-dimethyl-7-(4-methylphenyl)-2,2-dioxo-4,5-dihydro-1H-2λ6,1,3-benzothiadiazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[3-[(4-fluorophenyl)methyl]-6,9-dimethyl-7-(4-methylphenyl)-2,2-dioxo-4,5-dihydro-1H-2λ6,1,3-benzothiadiazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118583920) has the molecular formula C30H35FN2O5S and a molecular weight of 554.68 g/mol. Its IUPAC name is (2S)-2-[3-[(4-fluorophenyl)methyl]-6,9-dimethyl-7-(4-methylphenyl)-2,2-dioxo-4,5-dihydro-1H-2λ6,1,3-benzothiadiazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[3-[(4-fluorophenyl)methyl]-6,9-dimethyl-7-(4-methylphenyl)-2,2-dioxo-4,5-dihydro-1H-2λ6,1,3-benzothiadiazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 118583920
• Molecular Formula: C30H35FN2O5S
• Molecular Weight: 554.68 g/mol
• Exact Mass: 554.23
• IUPAC Name: (2S)-2-[3-[(4-fluorophenyl)methyl]-6,9-dimethyl-7-(4-methylphenyl)-2,2-dioxo-4,5-dihydro-1H-2λ6,1,3-benzothiadiazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)NS(=O)(=O)N(Cc2ccc(F)cc2)CC3)cc1
• InChI: InChI=1S/C30H35FN2O5S/c1-18-7-11-22(12-8-18)25-19(2)24-15-16-33(17-21-9-13-23(31)14-10-21)39(36,37)32-27(24)20(3)26(25)28(29(34)35)38-30(4,5)6/h7-14,28,32H,15-17H2,1-6H3,(H,34,35)/t28-/m0/s1
• InChIKey: WQECVJQZKNPIHJ-NDEPHWFRSA-N
• XLogP: 6.07
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.68
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(4-fluorophenyl)methyl]-6,9-dimethyl-7-(4-methylphenyl)-2,2-dioxo-4,5-dihydro-1H-2λ6,1,3-benzothiadiazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[3-[(4-fluorophenyl)methyl]-6,9-dimethyl-7-(4-methylphenyl)-2,2-dioxo-4,5-dihydro-1H-2λ6,1,3-benzothiadiazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118583920) is (2S)-2-[3-[(4-fluorophenyl)methyl]-6,9-dimethyl-7-(4-methylphenyl)-2,2-dioxo-4,5-dihydro-1H-2λ6,1,3-benzothiadiazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[3-[(4-fluorophenyl)methyl]-6,9-dimethyl-7-(4-methylphenyl)-2,2-dioxo-4,5-dihydro-1H-2λ6,1,3-benzothiadiazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[3-[(4-fluorophenyl)methyl]-6,9-dimethyl-7-(4-methylphenyl)-2,2-dioxo-4,5-dihydro-1H-2λ6,1,3-benzothiadiazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)NS(=O)(=O)N(Cc2ccc(F)cc2)CC3)cc1.

What is the InChIKey of (2S)-2-[3-[(4-fluorophenyl)methyl]-6,9-dimethyl-7-(4-methylphenyl)-2,2-dioxo-4,5-dihydro-1H-2λ6,1,3-benzothiadiazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is WQECVJQZKNPIHJ-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H35FN2O5S/c1-18-7-11-22(12-8-18)25-19(2)24-15-16-33(17-21-9-13-23(31)14-10-21)39(36,37)32-27(24)20(3)26(25)28(29(34)35)38-30(4,5)6/h7-14,28,32H,15-17H2,1-6H3,(H,34,35)/t28-/m0/s1.

What are the key properties of (2S)-2-[3-[(4-fluorophenyl)methyl]-6,9-dimethyl-7-(4-methylphenyl)-2,2-dioxo-4,5-dihydro-1H-2λ6,1,3-benzothiadiazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[3-[(4-fluorophenyl)methyl]-6,9-dimethyl-7-(4-methylphenyl)-2,2-dioxo-4,5-dihydro-1H-2λ6,1,3-benzothiadiazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 554.68 g/mol, XLogP of 6.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[(4-fluorophenyl)methyl]-6,9-dimethyl-7-(4-methylphenyl)-2,2-dioxo-4,5-dihydro-1H-2λ6,1,3-benzothiadiazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118583920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).