[[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(2S)-3-(3,4-difluorophenyl)-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-methoxycarbonyl-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

C58H62F4N9O14PS — CID 155144990

About [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(2S)-3-(3,4-difluorophenyl)-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-methoxycarbonyl-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-(3,4-difluorophenyl)-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-methoxycarbonyl-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 155144990) has the molecular formula C58H62F4N9O14PS and a molecular weight of 1248.22 g/mol. Its IUPAC name is [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(2S)-3-(3,4-difluorophenyl)-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-methoxycarbonyl-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-(3,4-difluorophenyl)-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-methoxycarbonyl-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: 155144990
• Molecular Formula: C58H62F4N9O14PS
• Molecular Weight: 1248.22 g/mol
• Exact Mass: 1247.38
• IUPAC Name: [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(2S)-3-(3,4-difluorophenyl)-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-methoxycarbonyl-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: COC(=O)N1CC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc3ccc(F)c(F)c3)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/C58H62F4N9O14PS/c1-85-57(81)69-24-21-36-11-14-45(71(36)56(80)43(30-69)66-53(77)47-28-34-27-35(10-16-46(34)87-47)58(61,62)86(82,83)84)52(76)64-41(13-17-48(63)72)50(74)65-42(26-32-9-12-39(59)40(60)25-32)55(79)68-22-19-31(20-23-68)5-2-3-6-33-7-4-8-37-38(33)29-70(54(37)78)44-15-18-49(73)67-51(44)75/h4,7-10,12,16,25,27-28,31,36,41-45H,2,5,11,13-15,17-24,26,29-30H2,1H3,(H2,63,72)(H,64,76)(H,65,74)(H,66,77)(H,67,73,75)(H2,82,83,84)/t36-,41+,42+,43+,44?,45+/m1/s1
• InChIKey: FLMMCKAIYLDKIN-PBKIRHPCSA-N
• XLogP: 3.65
• TPSA: 324.56 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1248.22
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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-(3,4-difluorophenyl)-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-methoxycarbonyl-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-(3,4-difluorophenyl)-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-methoxycarbonyl-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 155144990) is [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(2S)-3-(3,4-difluorophenyl)-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-methoxycarbonyl-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-(3,4-difluorophenyl)-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-methoxycarbonyl-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-(3,4-difluorophenyl)-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-methoxycarbonyl-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 COC(=O)N1CC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc3ccc(F)c(F)c3)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-(3,4-difluorophenyl)-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-methoxycarbonyl-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 FLMMCKAIYLDKIN-PBKIRHPCSA-N. The full InChI is InChI=1S/C58H62F4N9O14PS/c1-85-57(81)69-24-21-36-11-14-45(71(36)56(80)43(30-69)66-53(77)47-28-34-27-35(10-16-46(34)87-47)58(61,62)86(82,83)84)52(76)64-41(13-17-48(63)72)50(74)65-42(26-32-9-12-39(59)40(60)25-32)55(79)68-22-19-31(20-23-68)5-2-3-6-33-7-4-8-37-38(33)29-70(54(37)78)44-15-18-49(73)67-51(44)75/h4,7-10,12,16,25,27-28,31,36,41-45H,2,5,11,13-15,17-24,26,29-30H2,1H3,(H2,63,72)(H,64,76)(H,65,74)(H,66,77)(H,67,73,75)(H2,82,83,84)/t36-,41+,42+,43+,44?,45+/m1/s1.

What are the key properties of [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(2S)-3-(3,4-difluorophenyl)-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-methoxycarbonyl-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-(3,4-difluorophenyl)-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-methoxycarbonyl-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 1248.22 g/mol, XLogP of 3.65, 17 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-[[(2S)-5-amino-1-[[(2S)-3-(3,4-difluorophenyl)-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-methoxycarbonyl-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 155144990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).