3-[7-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]-1-methylbenzotriazol-5-yl]-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid

C48H51N7O14S — CID 172872687

About 3-[7-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]-1-methylbenzotriazol-5-yl]-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid

3-[7-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]-1-methylbenzotriazol-5-yl]-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid (PubChem CID 172872687) has the molecular formula C48H51N7O14S and a molecular weight of 982.04 g/mol. Its IUPAC name is 3-[7-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]-1-methylbenzotriazol-5-yl]-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[7-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]-1-methylbenzotriazol-5-yl]-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid
• PubChem CID: 172872687
• Molecular Formula: C48H51N7O14S
• Molecular Weight: 982.04 g/mol
• Exact Mass: 981.32
• IUPAC Name: 3-[7-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]-1-methylbenzotriazol-5-yl]-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid
• SMILES: Cc1ccc(C(CC(=O)O)c2cc(OCCOCCOCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3c(c2)nnn3C)cc1CN1C[C@@H](C)Oc2ccccc2S1(=O)=O
• InChI: InChI=1S/C48H51N7O14S/c1-28-11-12-30(21-32(28)26-54-25-29(2)69-37-8-4-5-10-40(37)70(54,63)64)34(24-43(58)59)31-22-35-45(53(3)52-51-35)39(23-31)67-20-19-66-18-17-65-16-15-49-42(57)27-68-38-9-6-7-33-44(38)48(62)55(47(33)61)36-13-14-41(56)50-46(36)60/h4-12,21-23,29,34,36H,13-20,24-27H2,1-3H3,(H,49,57)(H,58,59)(H,50,56,60)/t29-,34?,36?/m1/s1
• InChIKey: JIIJCSWDXUTCHY-HPOKGWCFSA-N
• XLogP: 2.86
• TPSA: 264.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	982.04
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]-1-methylbenzotriazol-5-yl]-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid?

The IUPAC name of 3-[7-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]-1-methylbenzotriazol-5-yl]-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid (CID 172872687) is 3-[7-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]-1-methylbenzotriazol-5-yl]-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid.

What is the SMILES notation for 3-[7-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]-1-methylbenzotriazol-5-yl]-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid?

The canonical SMILES for 3-[7-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]-1-methylbenzotriazol-5-yl]-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid is Cc1ccc(C(CC(=O)O)c2cc(OCCOCCOCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3c(c2)nnn3C)cc1CN1C[C@@H](C)Oc2ccccc2S1(=O)=O.

What is the InChIKey of 3-[7-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]-1-methylbenzotriazol-5-yl]-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid?

The InChIKey is JIIJCSWDXUTCHY-HPOKGWCFSA-N. The full InChI is InChI=1S/C48H51N7O14S/c1-28-11-12-30(21-32(28)26-54-25-29(2)69-37-8-4-5-10-40(37)70(54,63)64)34(24-43(58)59)31-22-35-45(53(3)52-51-35)39(23-31)67-20-19-66-18-17-65-16-15-49-42(57)27-68-38-9-6-7-33-44(38)48(62)55(47(33)61)36-13-14-41(56)50-46(36)60/h4-12,21-23,29,34,36H,13-20,24-27H2,1-3H3,(H,49,57)(H,58,59)(H,50,56,60)/t29-,34?,36?/m1/s1.

What are the key properties of 3-[7-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]-1-methylbenzotriazol-5-yl]-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid?

3-[7-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]-1-methylbenzotriazol-5-yl]-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid has a molecular weight of 982.04 g/mol, XLogP of 2.86, 20 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]-1-methylbenzotriazol-5-yl]-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 172872687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).