[[2-[[(5S,8S,10aR)-8-[[(1S)-1-[bis(3-fluorophenyl)methylamino]-1-carbamoyloxy-3-oxopropan-2-yl]carbamoyl]-3-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

C58H57F4N8O13PS — CID 166760807

About [[2-[[(5S,8S,10aR)-8-[[(1S)-1-[bis(3-fluorophenyl)methylamino]-1-carbamoyloxy-3-oxopropan-2-yl]carbamoyl]-3-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

[[2-[[(5S,8S,10aR)-8-[[(1S)-1-[bis(3-fluorophenyl)methylamino]-1-carbamoyloxy-3-oxopropan-2-yl]carbamoyl]-3-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 166760807) has the molecular formula C58H57F4N8O13PS and a molecular weight of 1213.17 g/mol. Its IUPAC name is [[2-[[(5S,8S,10aR)-8-[[(1S)-1-[bis(3-fluorophenyl)methylamino]-1-carbamoyloxy-3-oxopropan-2-yl]carbamoyl]-3-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[2-[[(5S,8S,10aR)-8-[[(1S)-1-[bis(3-fluorophenyl)methylamino]-1-carbamoyloxy-3-oxopropan-2-yl]carbamoyl]-3-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• PubChem CID: 166760807
• Molecular Formula: C58H57F4N8O13PS
• Molecular Weight: 1213.17 g/mol
• Exact Mass: 1212.34
• IUPAC Name: [[2-[[(5S,8S,10aR)-8-[[(1S)-1-[bis(3-fluorophenyl)methylamino]-1-carbamoyloxy-3-oxopropan-2-yl]carbamoyl]-3-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• SMILES: NC(=O)O[C@H](NC(c1cccc(F)c1)c1cccc(F)c1)C(C=O)NC(=O)[C@@H]1CC[C@@H]2CCN(C(=O)CCCCCC#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)C[C@H](NC(=O)c3cc4cc(C(F)(F)P(=O)(O)O)ccc4s3)C(=O)N21
• InChI: InChI=1S/C58H57F4N8O13PS/c59-37-13-6-11-33(26-37)50(34-12-7-14-38(60)27-34)67-54(83-57(63)79)43(31-71)65-52(75)45-19-18-39-23-24-68(30-42(56(78)70(39)45)64-53(76)47-28-35-25-36(17-21-46(35)85-47)58(61,62)84(80,81)82)49(73)16-5-3-1-2-4-9-32-10-8-15-40-41(32)29-69(55(40)77)44-20-22-48(72)66-51(44)74/h6-8,10-15,17,21,25-28,31,39,42-45,50,54,67H,1-3,5,16,18-20,22-24,29-30H2,(H2,63,79)(H,64,76)(H,65,75)(H,66,72,74)(H2,80,81,82)/t39-,42+,43?,44?,45+,54+/m1/s1
• InChIKey: COSUIITULGLXRP-ZSPZDAMOSA-N
• XLogP: 5.34
• TPSA: 304.25 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1213.17
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[2-[[(5S,8S,10aR)-8-[[(1S)-1-[bis(3-fluorophenyl)methylamino]-1-carbamoyloxy-3-oxopropan-2-yl]carbamoyl]-3-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[2-[[(5S,8S,10aR)-8-[[(1S)-1-[bis(3-fluorophenyl)methylamino]-1-carbamoyloxy-3-oxopropan-2-yl]carbamoyl]-3-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 166760807) is [[2-[[(5S,8S,10aR)-8-[[(1S)-1-[bis(3-fluorophenyl)methylamino]-1-carbamoyloxy-3-oxopropan-2-yl]carbamoyl]-3-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

What is the SMILES notation for [[2-[[(5S,8S,10aR)-8-[[(1S)-1-[bis(3-fluorophenyl)methylamino]-1-carbamoyloxy-3-oxopropan-2-yl]carbamoyl]-3-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[2-[[(5S,8S,10aR)-8-[[(1S)-1-[bis(3-fluorophenyl)methylamino]-1-carbamoyloxy-3-oxopropan-2-yl]carbamoyl]-3-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is NC(=O)O[C@H](NC(c1cccc(F)c1)c1cccc(F)c1)C(C=O)NC(=O)[C@@H]1CC[C@@H]2CCN(C(=O)CCCCCC#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)C[C@H](NC(=O)c3cc4cc(C(F)(F)P(=O)(O)O)ccc4s3)C(=O)N21.

What is the InChIKey of [[2-[[(5S,8S,10aR)-8-[[(1S)-1-[bis(3-fluorophenyl)methylamino]-1-carbamoyloxy-3-oxopropan-2-yl]carbamoyl]-3-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The InChIKey is COSUIITULGLXRP-ZSPZDAMOSA-N. The full InChI is InChI=1S/C58H57F4N8O13PS/c59-37-13-6-11-33(26-37)50(34-12-7-14-38(60)27-34)67-54(83-57(63)79)43(31-71)65-52(75)45-19-18-39-23-24-68(30-42(56(78)70(39)45)64-53(76)47-28-35-25-36(17-21-46(35)85-47)58(61,62)84(80,81)82)49(73)16-5-3-1-2-4-9-32-10-8-15-40-41(32)29-69(55(40)77)44-20-22-48(72)66-51(44)74/h6-8,10-15,17,21,25-28,31,39,42-45,50,54,67H,1-3,5,16,18-20,22-24,29-30H2,(H2,63,79)(H,64,76)(H,65,75)(H,66,72,74)(H2,80,81,82)/t39-,42+,43?,44?,45+,54+/m1/s1.

What are the key properties of [[2-[[(5S,8S,10aR)-8-[[(1S)-1-[bis(3-fluorophenyl)methylamino]-1-carbamoyloxy-3-oxopropan-2-yl]carbamoyl]-3-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

[[2-[[(5S,8S,10aR)-8-[[(1S)-1-[bis(3-fluorophenyl)methylamino]-1-carbamoyloxy-3-oxopropan-2-yl]carbamoyl]-3-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 1213.17 g/mol, XLogP of 5.34, 19 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(5S,8S,10aR)-8-[[(1S)-1-[bis(3-fluorophenyl)methylamino]-1-carbamoyloxy-3-oxopropan-2-yl]carbamoyl]-3-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 166760807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).