[[2-[[(2S)-1-[(2S,4S)-4-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]hex-5-ynylamino]-2-oxoethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

C52H55F2N6O13PS — CID 169067539

About [[2-[[(2S)-1-[(2S,4S)-4-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]hex-5-ynylamino]-2-oxoethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

[[2-[[(2S)-1-[(2S,4S)-4-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]hex-5-ynylamino]-2-oxoethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 169067539) has the molecular formula C52H55F2N6O13PS and a molecular weight of 1073.08 g/mol. Its IUPAC name is [[2-[[(2S)-1-[(2S,4S)-4-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]hex-5-ynylamino]-2-oxoethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[2-[[(2S)-1-[(2S,4S)-4-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]hex-5-ynylamino]-2-oxoethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• PubChem CID: 169067539
• Molecular Formula: C52H55F2N6O13PS
• Molecular Weight: 1073.08 g/mol
• Exact Mass: 1072.33
• IUPAC Name: [[2-[[(2S)-1-[(2S,4S)-4-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]hex-5-ynylamino]-2-oxoethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• SMILES: CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1C[C@@H](OCC(=O)NCCCCC#Cc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)C[C@H]1C(=O)N1CCO[C@H](c2ccccc2)C1
• InChI: InChI=1S/C52H55F2N6O13PS/c1-51(2,3)44(57-46(64)41-25-32-24-33(15-18-40(32)75-41)52(53,54)74(69,70)71)50(68)59-27-34(26-38(59)49(67)58-21-22-72-39(28-58)31-12-8-6-9-13-31)73-29-43(62)55-20-10-5-4-7-11-30-14-16-35-36(23-30)48(66)60(47(35)65)37-17-19-42(61)56-45(37)63/h6,8-9,12-16,18,23-25,34,37-39,44H,4-5,10,17,19-22,26-29H2,1-3H3,(H,55,62)(H,57,64)(H,56,61,63)(H2,69,70,71)/t34-,37?,38-,39-,44+/m0/s1
• InChIKey: BCOTWHCLCWOKIT-IIZXJSIWSA-N
• XLogP: 4.60
• TPSA: 258.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1073.08
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[2-[[(2S)-1-[(2S,4S)-4-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]hex-5-ynylamino]-2-oxoethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[2-[[(2S)-1-[(2S,4S)-4-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]hex-5-ynylamino]-2-oxoethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 169067539) is [[2-[[(2S)-1-[(2S,4S)-4-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]hex-5-ynylamino]-2-oxoethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

What is the SMILES notation for [[2-[[(2S)-1-[(2S,4S)-4-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]hex-5-ynylamino]-2-oxoethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[2-[[(2S)-1-[(2S,4S)-4-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]hex-5-ynylamino]-2-oxoethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1C[C@@H](OCC(=O)NCCCCC#Cc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)C[C@H]1C(=O)N1CCO[C@H](c2ccccc2)C1.

What is the InChIKey of [[2-[[(2S)-1-[(2S,4S)-4-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]hex-5-ynylamino]-2-oxoethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The InChIKey is BCOTWHCLCWOKIT-IIZXJSIWSA-N. The full InChI is InChI=1S/C52H55F2N6O13PS/c1-51(2,3)44(57-46(64)41-25-32-24-33(15-18-40(32)75-41)52(53,54)74(69,70)71)50(68)59-27-34(26-38(59)49(67)58-21-22-72-39(28-58)31-12-8-6-9-13-31)73-29-43(62)55-20-10-5-4-7-11-30-14-16-35-36(23-30)48(66)60(47(35)65)37-17-19-42(61)56-45(37)63/h6,8-9,12-16,18,23-25,34,37-39,44H,4-5,10,17,19-22,26-29H2,1-3H3,(H,55,62)(H,57,64)(H,56,61,63)(H2,69,70,71)/t34-,37?,38-,39-,44+/m0/s1.

What are the key properties of [[2-[[(2S)-1-[(2S,4S)-4-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]hex-5-ynylamino]-2-oxoethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

[[2-[[(2S)-1-[(2S,4S)-4-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]hex-5-ynylamino]-2-oxoethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 1073.08 g/mol, XLogP of 4.60, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(2S)-1-[(2S,4S)-4-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]hex-5-ynylamino]-2-oxoethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 169067539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).