2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[6-[(4R)-2-[[5-[1-(7-methoxy-1-methylbenzotriazol-5-yl)-3-oxobutyl]-2-methylphenyl]methyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]hexyl]acetamide

C50H55N7O11S — CID 164996890

About 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[6-[(4R)-2-[[5-[1-(7-methoxy-1-methylbenzotriazol-5-yl)-3-oxobutyl]-2-methylphenyl]methyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]hexyl]acetamide

2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[6-[(4R)-2-[[5-[1-(7-methoxy-1-methylbenzotriazol-5-yl)-3-oxobutyl]-2-methylphenyl]methyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]hexyl]acetamide (PubChem CID 164996890) has the molecular formula C50H55N7O11S and a molecular weight of 962.09 g/mol. Its IUPAC name is 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[6-[(4R)-2-[[5-[1-(7-methoxy-1-methylbenzotriazol-5-yl)-3-oxobutyl]-2-methylphenyl]methyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]hexyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[6-[(4R)-2-[[5-[1-(7-methoxy-1-methylbenzotriazol-5-yl)-3-oxobutyl]-2-methylphenyl]methyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]hexyl]acetamide
• PubChem CID: 164996890
• Molecular Formula: C50H55N7O11S
• Molecular Weight: 962.09 g/mol
• Exact Mass: 961.37
• IUPAC Name: 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[6-[(4R)-2-[[5-[1-(7-methoxy-1-methylbenzotriazol-5-yl)-3-oxobutyl]-2-methylphenyl]methyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]hexyl]acetamide
• SMILES: COc1cc(C(CC(C)=O)c2ccc(C)c(CN3C[C@@H](C)Oc4cc(CCCCCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)ccc4S3(=O)=O)c2)cc2nnn(C)c12
• InChI: InChI=1S/C50H55N7O11S/c1-29-14-16-33(37(21-30(2)58)34-24-38-47(42(25-34)66-5)55(4)54-53-38)23-35(29)27-56-26-31(3)68-41-22-32(15-18-43(41)69(56,64)65)11-8-6-7-9-20-51-45(60)28-67-40-13-10-12-36-46(40)50(63)57(49(36)62)39-17-19-44(59)52-48(39)61/h10,12-16,18,22-25,31,37,39H,6-9,11,17,19-21,26-28H2,1-5H3,(H,51,60)(H,52,59,61)/t31-,37?,39?/m1/s1
• InChIKey: FLPOMXLVEGEHAA-FTYAQWTNSA-N
• XLogP: 5.07
• TPSA: 225.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	962.09
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[6-[(4R)-2-[[5-[1-(7-methoxy-1-methylbenzotriazol-5-yl)-3-oxobutyl]-2-methylphenyl]methyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]hexyl]acetamide?

The IUPAC name of 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[6-[(4R)-2-[[5-[1-(7-methoxy-1-methylbenzotriazol-5-yl)-3-oxobutyl]-2-methylphenyl]methyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]hexyl]acetamide (CID 164996890) is 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[6-[(4R)-2-[[5-[1-(7-methoxy-1-methylbenzotriazol-5-yl)-3-oxobutyl]-2-methylphenyl]methyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]hexyl]acetamide.

What is the SMILES notation for 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[6-[(4R)-2-[[5-[1-(7-methoxy-1-methylbenzotriazol-5-yl)-3-oxobutyl]-2-methylphenyl]methyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]hexyl]acetamide?

The canonical SMILES for 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[6-[(4R)-2-[[5-[1-(7-methoxy-1-methylbenzotriazol-5-yl)-3-oxobutyl]-2-methylphenyl]methyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]hexyl]acetamide is COc1cc(C(CC(C)=O)c2ccc(C)c(CN3C[C@@H](C)Oc4cc(CCCCCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)ccc4S3(=O)=O)c2)cc2nnn(C)c12.

What is the InChIKey of 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[6-[(4R)-2-[[5-[1-(7-methoxy-1-methylbenzotriazol-5-yl)-3-oxobutyl]-2-methylphenyl]methyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]hexyl]acetamide?

The InChIKey is FLPOMXLVEGEHAA-FTYAQWTNSA-N. The full InChI is InChI=1S/C50H55N7O11S/c1-29-14-16-33(37(21-30(2)58)34-24-38-47(42(25-34)66-5)55(4)54-53-38)23-35(29)27-56-26-31(3)68-41-22-32(15-18-43(41)69(56,64)65)11-8-6-7-9-20-51-45(60)28-67-40-13-10-12-36-46(40)50(63)57(49(36)62)39-17-19-44(59)52-48(39)61/h10,12-16,18,22-25,31,37,39H,6-9,11,17,19-21,26-28H2,1-5H3,(H,51,60)(H,52,59,61)/t31-,37?,39?/m1/s1.

What are the key properties of 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[6-[(4R)-2-[[5-[1-(7-methoxy-1-methylbenzotriazol-5-yl)-3-oxobutyl]-2-methylphenyl]methyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]hexyl]acetamide?

2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[6-[(4R)-2-[[5-[1-(7-methoxy-1-methylbenzotriazol-5-yl)-3-oxobutyl]-2-methylphenyl]methyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]hexyl]acetamide has a molecular weight of 962.09 g/mol, XLogP of 5.07, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[6-[(4R)-2-[[5-[1-(7-methoxy-1-methylbenzotriazol-5-yl)-3-oxobutyl]-2-methylphenyl]methyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]hexyl]acetamide is sourced from PubChem (CID 164996890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).