(2S)-2-[3-cyclopentyl-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

C28H38N2O5S — CID 118583915

About (2S)-2-[3-cyclopentyl-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-cyclopentyl-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 118583915) has the molecular formula C28H38N2O5S and a molecular weight of 514.69 g/mol. Its IUPAC name is (2S)-2-[3-cyclopentyl-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-cyclopentyl-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: 118583915
• Molecular Formula: C28H38N2O5S
• Molecular Weight: 514.69 g/mol
• Exact Mass: 514.25
• IUPAC Name: (2S)-2-[3-cyclopentyl-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(C2CCCC2)CC3)cc1
• InChI: InChI=1S/C28H38N2O5S/c1-17-11-13-20(14-12-17)23-18(2)22-15-16-30(21-9-7-8-10-21)36(33,34)29-25(22)19(3)24(23)26(27(31)32)35-28(4,5)6/h11-14,21,26,29H,7-10,15-16H2,1-6H3,(H,31,32)/t26-/m0/s1
• InChIKey: WKQUDXIWZXAKDG-SANMLTNESA-N
• XLogP: 5.68
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.69
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-cyclopentyl-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-cyclopentyl-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 118583915) is (2S)-2-[3-cyclopentyl-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-cyclopentyl-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-cyclopentyl-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(C2CCCC2)CC3)cc1.

What is the InChIKey of (2S)-2-[3-cyclopentyl-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 WKQUDXIWZXAKDG-SANMLTNESA-N. The full InChI is InChI=1S/C28H38N2O5S/c1-17-11-13-20(14-12-17)23-18(2)22-15-16-30(21-9-7-8-10-21)36(33,34)29-25(22)19(3)24(23)26(27(31)32)35-28(4,5)6/h11-14,21,26,29H,7-10,15-16H2,1-6H3,(H,31,32)/t26-/m0/s1.

What are the key properties of (2S)-2-[3-cyclopentyl-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-cyclopentyl-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 514.69 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-cyclopentyl-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 118583915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).