[[2-[[(2S)-1-[(2S)-4-[3-[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]undec-10-ynylamino]-3-oxopropanoyl]-2-[(2R)-2-phenylmorpholine-4-carbonyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

C58H66F2N7O13PS — CID 169067580

About [[2-[[(2S)-1-[(2S)-4-[3-[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]undec-10-ynylamino]-3-oxopropanoyl]-2-[(2R)-2-phenylmorpholine-4-carbonyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

[[2-[[(2S)-1-[(2S)-4-[3-[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]undec-10-ynylamino]-3-oxopropanoyl]-2-[(2R)-2-phenylmorpholine-4-carbonyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 169067580) has the molecular formula C58H66F2N7O13PS and a molecular weight of 1170.24 g/mol. Its IUPAC name is [[2-[[(2S)-1-[(2S)-4-[3-[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]undec-10-ynylamino]-3-oxopropanoyl]-2-[(2R)-2-phenylmorpholine-4-carbonyl]piperazin-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)-4-[3-[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]undec-10-ynylamino]-3-oxopropanoyl]-2-[(2R)-2-phenylmorpholine-4-carbonyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• PubChem CID: 169067580
• Molecular Formula: C58H66F2N7O13PS
• Molecular Weight: 1170.24 g/mol
• Exact Mass: 1169.41
• IUPAC Name: [[2-[[(2S)-1-[(2S)-4-[3-[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]undec-10-ynylamino]-3-oxopropanoyl]-2-[(2R)-2-phenylmorpholine-4-carbonyl]piperazin-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)N1CCN(C(=O)CC(=O)NCCCCCCCCCC#Cc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)C[C@H]1C(=O)N1CCO[C@H](c2ccccc2)C1
• InChI: InChI=1S/C58H66F2N7O13PS/c1-57(2,3)50(63-52(72)46-32-38-31-39(20-23-45(38)82-46)58(59,60)81(77,78)79)56(76)66-27-26-64(34-43(66)55(75)65-28-29-80-44(35-65)37-17-13-11-14-18-37)49(70)33-48(69)61-25-15-10-8-6-4-5-7-9-12-16-36-19-21-40-41(30-36)54(74)67(53(40)73)42-22-24-47(68)62-51(42)71/h11,13-14,17-21,23,30-32,42-44,50H,4-10,15,22,24-29,33-35H2,1-3H3,(H,61,69)(H,63,72)(H,62,68,71)(H2,77,78,79)/t42?,43-,44-,50+/m0/s1
• InChIKey: XDGONXGCVCZEOS-DADNQUQXSA-N
• XLogP: 5.99
• TPSA: 269.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1170.24
LogP ≤ 5	5.99
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': 'beta-keto/anhydride', '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)-4-[3-[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]undec-10-ynylamino]-3-oxopropanoyl]-2-[(2R)-2-phenylmorpholine-4-carbonyl]piperazin-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)-4-[3-[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]undec-10-ynylamino]-3-oxopropanoyl]-2-[(2R)-2-phenylmorpholine-4-carbonyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 169067580) is [[2-[[(2S)-1-[(2S)-4-[3-[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]undec-10-ynylamino]-3-oxopropanoyl]-2-[(2R)-2-phenylmorpholine-4-carbonyl]piperazin-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)-4-[3-[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]undec-10-ynylamino]-3-oxopropanoyl]-2-[(2R)-2-phenylmorpholine-4-carbonyl]piperazin-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)-4-[3-[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]undec-10-ynylamino]-3-oxopropanoyl]-2-[(2R)-2-phenylmorpholine-4-carbonyl]piperazin-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)N1CCN(C(=O)CC(=O)NCCCCCCCCCC#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)-4-[3-[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]undec-10-ynylamino]-3-oxopropanoyl]-2-[(2R)-2-phenylmorpholine-4-carbonyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The InChIKey is XDGONXGCVCZEOS-DADNQUQXSA-N. The full InChI is InChI=1S/C58H66F2N7O13PS/c1-57(2,3)50(63-52(72)46-32-38-31-39(20-23-45(38)82-46)58(59,60)81(77,78)79)56(76)66-27-26-64(34-43(66)55(75)65-28-29-80-44(35-65)37-17-13-11-14-18-37)49(70)33-48(69)61-25-15-10-8-6-4-5-7-9-12-16-36-19-21-40-41(30-36)54(74)67(53(40)73)42-22-24-47(68)62-51(42)71/h11,13-14,17-21,23,30-32,42-44,50H,4-10,15,22,24-29,33-35H2,1-3H3,(H,61,69)(H,63,72)(H,62,68,71)(H2,77,78,79)/t42?,43-,44-,50+/m0/s1.

What are the key properties of [[2-[[(2S)-1-[(2S)-4-[3-[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]undec-10-ynylamino]-3-oxopropanoyl]-2-[(2R)-2-phenylmorpholine-4-carbonyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

[[2-[[(2S)-1-[(2S)-4-[3-[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]undec-10-ynylamino]-3-oxopropanoyl]-2-[(2R)-2-phenylmorpholine-4-carbonyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 1170.24 g/mol, XLogP of 5.99, 19 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(2S)-1-[(2S)-4-[3-[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]undec-10-ynylamino]-3-oxopropanoyl]-2-[(2R)-2-phenylmorpholine-4-carbonyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 169067580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).