[[2-[[(5S,8S,10aR)-8-[[(2S)-1-[[(2S)-3-(4-tert-butylphenyl)-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]-3-(carbamoylamino)-1-oxopropan-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

C61H73F2N10O12PS — CID 162669117

IUPAC[[2-[[(5S,8S,10aR)-8-[[(2S)-1-[[(2S)-3-(4-tert-butylphenyl)-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]-3-(carbamoylamino)-1-oxopropan-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
SMILESCCN1CC[C@H]2CC[C@@H](C(=O)N[C@@H](CNC(N)=O)C(=O)N[C@@H](Cc3ccc(C(C)(C)C)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
InChIInChI=1S/C61H73F2N10O12PS/c1-5-70-26-25-41-18-19-48(73(41)58(81)46(34-70)68-55(78)50-31-38-30-40(17-21-49(38)87-50)61(62,63)86(83,84)85)54(77)67-45(32-65-59(64)82)52(75)66-44(29-36-13-15-39(16-14-36)60(2,3)4)57(80)71-27-23-35(24-28-71)9-6-7-10-37-11-8-12-42-43(37)33-72(56(42)79)47-20-22-51(74)69-53(47)76/h8,11-17,21,30-31,35,41,44-48H,5-6,9,18-20,22-29,32-34H2,1-4H3,(H,66,75)(H,67,77)(H,68,78)(H3,64,65,82)(H,69,74,76)(H2,83,84,85)/t41-,44+,45+,46+,47?,48+/m1/s1
InChIKeyIDODQUPQPHIQEI-ITFKLXMESA-N
MW1239.35 g/mol
LogP4.32
Rot. Bonds17

About [[2-[[(5S,8S,10aR)-8-[[(2S)-1-[[(2S)-3-(4-tert-butylphenyl)-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]-3-(carbamoylamino)-1-oxopropan-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)-1-[[(2S)-3-(4-tert-butylphenyl)-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]-3-(carbamoylamino)-1-oxopropan-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 162669117) has the molecular formula C61H73F2N10O12PS and a molecular weight of 1239.35 g/mol. Its IUPAC name is [[2-[[(5S,8S,10aR)-8-[[(2S)-1-[[(2S)-3-(4-tert-butylphenyl)-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]-3-(carbamoylamino)-1-oxopropan-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)-1-[[(2S)-3-(4-tert-butylphenyl)-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]-3-(carbamoylamino)-1-oxopropan-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 CID162669117
Molecular FormulaC61H73F2N10O12PS
Molecular Weight1239.35 g/mol
Exact Mass1238.48
IUPAC Name[[2-[[(5S,8S,10aR)-8-[[(2S)-1-[[(2S)-3-(4-tert-butylphenyl)-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]-3-(carbamoylamino)-1-oxopropan-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
SMILESCCN1CC[C@H]2CC[C@@H](C(=O)N[C@@H](CNC(N)=O)C(=O)N[C@@H](Cc3ccc(C(C)(C)C)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
InChIInChI=1S/C61H73F2N10O12PS/c1-5-70-26-25-41-18-19-48(73(41)58(81)46(34-70)68-55(78)50-31-38-30-40(17-21-49(38)87-50)61(62,63)86(83,84)85)54(77)67-45(32-65-59(64)82)52(75)66-44(29-36-13-15-39(16-14-36)60(2,3)4)57(80)71-27-23-35(24-28-71)9-6-7-10-37-11-8-12-42-43(37)33-72(56(42)79)47-20-22-51(74)69-53(47)76/h8,11-17,21,30-31,35,41,44-48H,5-6,9,18-20,22-29,32-34H2,1-4H3,(H,66,75)(H,67,77)(H,68,78)(H3,64,65,82)(H,69,74,76)(H2,83,84,85)/t41-,44+,45+,46+,47?,48+/m1/s1
InChIKeyIDODQUPQPHIQEI-ITFKLXMESA-N
XLogP4.32
TPSA310.29 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001239.35
LogP ≤ 54.32
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [[2-[[(5S,8S,10aR)-8-[[(2S)-1-[[(2S)-3-(4-tert-butylphenyl)-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]-3-(carbamoylamino)-1-oxopropan-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[2-[[(5S,8S,10aR)-8-[[(2S)-1-[[(2S)-3-(4-tert-butylphenyl)-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]-3-(carbamoylamino)-1-oxopropan-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)-1-[[(2S)-3-(4-tert-butylphenyl)-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]-3-(carbamoylamino)-1-oxopropan-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 162669117) is [[2-[[(5S,8S,10aR)-8-[[(2S)-1-[[(2S)-3-(4-tert-butylphenyl)-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]-3-(carbamoylamino)-1-oxopropan-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)-1-[[(2S)-3-(4-tert-butylphenyl)-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]-3-(carbamoylamino)-1-oxopropan-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)-1-[[(2S)-3-(4-tert-butylphenyl)-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]-3-(carbamoylamino)-1-oxopropan-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](CNC(N)=O)C(=O)N[C@@H](Cc3ccc(C(C)(C)C)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)-1-[[(2S)-3-(4-tert-butylphenyl)-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]-3-(carbamoylamino)-1-oxopropan-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 IDODQUPQPHIQEI-ITFKLXMESA-N. The full InChI is InChI=1S/C61H73F2N10O12PS/c1-5-70-26-25-41-18-19-48(73(41)58(81)46(34-70)68-55(78)50-31-38-30-40(17-21-49(38)87-50)61(62,63)86(83,84)85)54(77)67-45(32-65-59(64)82)52(75)66-44(29-36-13-15-39(16-14-36)60(2,3)4)57(80)71-27-23-35(24-28-71)9-6-7-10-37-11-8-12-42-43(37)33-72(56(42)79)47-20-22-51(74)69-53(47)76/h8,11-17,21,30-31,35,41,44-48H,5-6,9,18-20,22-29,32-34H2,1-4H3,(H,66,75)(H,67,77)(H,68,78)(H3,64,65,82)(H,69,74,76)(H2,83,84,85)/t41-,44+,45+,46+,47?,48+/m1/s1.
What are the key properties of [[2-[[(5S,8S,10aR)-8-[[(2S)-1-[[(2S)-3-(4-tert-butylphenyl)-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]-3-(carbamoylamino)-1-oxopropan-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)-1-[[(2S)-3-(4-tert-butylphenyl)-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]-3-(carbamoylamino)-1-oxopropan-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 1239.35 g/mol, XLogP of 4.32, 17 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[[(5S,8S,10aR)-8-[[(2S)-1-[[(2S)-3-(4-tert-butylphenyl)-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]-3-(carbamoylamino)-1-oxopropan-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 162669117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).