[[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(2S)-3-[4-(benzenesulfonyl)phenyl]-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-ethyl-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

C64H70F2N9O14PS2 — CID 162658615

About [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(2S)-3-[4-(benzenesulfonyl)phenyl]-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-ethyl-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-[[(2S)-5-amino-1-[[(2S)-3-[4-(benzenesulfonyl)phenyl]-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-ethyl-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 162658615) has the molecular formula C64H70F2N9O14PS2 and a molecular weight of 1322.42 g/mol. Its IUPAC name is [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(2S)-3-[4-(benzenesulfonyl)phenyl]-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-ethyl-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-[[(2S)-5-amino-1-[[(2S)-3-[4-(benzenesulfonyl)phenyl]-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-ethyl-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: 162658615
• Molecular Formula: C64H70F2N9O14PS2
• Molecular Weight: 1322.42 g/mol
• Exact Mass: 1321.42
• IUPAC Name: [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(2S)-3-[4-(benzenesulfonyl)phenyl]-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-ethyl-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: CCN1CC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc3ccc(S(=O)(=O)c4ccccc4)cc3)C(=O)N3CCC(CCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)N2C(=O)[C@@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3s2)C1
• InChI: InChI=1S/C64H70F2N9O14PS2/c1-2-72-30-29-43-18-22-52(75(43)63(84)50(37-72)70-60(81)54-35-41-34-42(17-24-53(41)91-54)64(65,66)90(85,86)87)59(80)68-48(21-25-55(67)76)57(78)69-49(33-39-15-19-45(20-16-39)92(88,89)44-12-4-3-5-13-44)62(83)73-31-27-38(28-32-73)9-6-7-10-40-11-8-14-46-47(40)36-74(61(46)82)51-23-26-56(77)71-58(51)79/h3-5,8,11-17,19-20,24,34-35,38,43,48-52H,2,6,9,18,21-23,25-33,36-37H2,1H3,(H2,67,76)(H,68,80)(H,69,78)(H,70,81)(H,71,77,79)(H2,85,86,87)/t43-,48+,49+,50+,51?,52+/m1/s1
• InChIKey: LBASKVUGRCKLMU-QIXLDCFSSA-N
• XLogP: 4.45
• TPSA: 332.40 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1322.42
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(2S)-3-[4-(benzenesulfonyl)phenyl]-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-ethyl-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-[[(2S)-5-amino-1-[[(2S)-3-[4-(benzenesulfonyl)phenyl]-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-ethyl-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 162658615) is [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(2S)-3-[4-(benzenesulfonyl)phenyl]-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-ethyl-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-[[(2S)-5-amino-1-[[(2S)-3-[4-(benzenesulfonyl)phenyl]-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-ethyl-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-[[(2S)-5-amino-1-[[(2S)-3-[4-(benzenesulfonyl)phenyl]-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-ethyl-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 CCN1CC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc3ccc(S(=O)(=O)c4ccccc4)cc3)C(=O)N3CCC(CCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)N2C(=O)[C@@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3s2)C1.

What is the InChIKey of [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(2S)-3-[4-(benzenesulfonyl)phenyl]-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-ethyl-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 LBASKVUGRCKLMU-QIXLDCFSSA-N. The full InChI is InChI=1S/C64H70F2N9O14PS2/c1-2-72-30-29-43-18-22-52(75(43)63(84)50(37-72)70-60(81)54-35-41-34-42(17-24-53(41)91-54)64(65,66)90(85,86)87)59(80)68-48(21-25-55(67)76)57(78)69-49(33-39-15-19-45(20-16-39)92(88,89)44-12-4-3-5-13-44)62(83)73-31-27-38(28-32-73)9-6-7-10-40-11-8-14-46-47(40)36-74(61(46)82)51-23-26-56(77)71-58(51)79/h3-5,8,11-17,19-20,24,34-35,38,43,48-52H,2,6,9,18,21-23,25-33,36-37H2,1H3,(H2,67,76)(H,68,80)(H,69,78)(H,70,81)(H,71,77,79)(H2,85,86,87)/t43-,48+,49+,50+,51?,52+/m1/s1.

What are the key properties of [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(2S)-3-[4-(benzenesulfonyl)phenyl]-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-ethyl-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-[[(2S)-5-amino-1-[[(2S)-3-[4-(benzenesulfonyl)phenyl]-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-ethyl-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 1322.42 g/mol, XLogP of 4.45, 20 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(2S)-3-[4-(benzenesulfonyl)phenyl]-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-ethyl-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 162658615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).