[[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-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]-1,5-dioxopentan-2-yl]carbamoyl]-3-(2,2-difluoroethyl)-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

C62H72F4N9O12PS — CID 162647313

IUPAC[[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-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]-1,5-dioxopentan-2-yl]carbamoyl]-3-(2,2-difluoroethyl)-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
SMILESCC(C)(C)c1ccc(C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CC[C@@H]3CCN(CC(F)F)C[C@H](NC(=O)c4cc5cc(C(F)(F)P(=O)(O)O)ccc5s4)C(=O)N32)C(=O)N2CCC(CCC#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1
InChIInChI=1S/C62H72F4N9O12PS/c1-61(2,3)39-13-11-36(12-14-39)29-45(59(83)73-27-23-35(24-28-73)7-4-5-8-37-9-6-10-42-43(37)32-74(58(42)82)47-19-22-53(77)71-55(47)79)69-54(78)44(17-21-52(67)76)68-56(80)48-18-16-41-25-26-72(34-51(63)64)33-46(60(84)75(41)48)70-57(81)50-31-38-30-40(15-20-49(38)89-50)62(65,66)88(85,86)87/h6,9-15,20,30-31,35,41,44-48,51H,4,7,16-19,21-29,32-34H2,1-3H3,(H2,67,76)(H,68,80)(H,69,78)(H,70,81)(H,71,77,79)(H2,85,86,87)/t41-,44+,45+,46+,47?,48+/m1/s1
InChIKeyMZXAYBSQCOUYIZ-ITFKLXMESA-N
MW1274.34 g/mol
LogP5.16
Rot. Bonds19

About [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-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]-1,5-dioxopentan-2-yl]carbamoyl]-3-(2,2-difluoroethyl)-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-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]-1,5-dioxopentan-2-yl]carbamoyl]-3-(2,2-difluoroethyl)-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 162647313) has the molecular formula C62H72F4N9O12PS and a molecular weight of 1274.34 g/mol. Its IUPAC name is [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-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]-1,5-dioxopentan-2-yl]carbamoyl]-3-(2,2-difluoroethyl)-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-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]-1,5-dioxopentan-2-yl]carbamoyl]-3-(2,2-difluoroethyl)-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 CID162647313
Molecular FormulaC62H72F4N9O12PS
Molecular Weight1274.34 g/mol
Exact Mass1273.47
IUPAC Name[[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-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]-1,5-dioxopentan-2-yl]carbamoyl]-3-(2,2-difluoroethyl)-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
SMILESCC(C)(C)c1ccc(C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CC[C@@H]3CCN(CC(F)F)C[C@H](NC(=O)c4cc5cc(C(F)(F)P(=O)(O)O)ccc5s4)C(=O)N32)C(=O)N2CCC(CCC#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1
InChIInChI=1S/C62H72F4N9O12PS/c1-61(2,3)39-13-11-36(12-14-39)29-45(59(83)73-27-23-35(24-28-73)7-4-5-8-37-9-6-10-42-43(37)32-74(58(42)82)47-19-22-53(77)71-55(47)79)69-54(78)44(17-21-52(67)76)68-56(80)48-18-16-41-25-26-72(34-51(63)64)33-46(60(84)75(41)48)70-57(81)50-31-38-30-40(15-20-49(38)89-50)62(65,66)88(85,86)87/h6,9-15,20,30-31,35,41,44-48,51H,4,7,16-19,21-29,32-34H2,1-3H3,(H2,67,76)(H,68,80)(H,69,78)(H,70,81)(H,71,77,79)(H2,85,86,87)/t41-,44+,45+,46+,47?,48+/m1/s1
InChIKeyMZXAYBSQCOUYIZ-ITFKLXMESA-N
XLogP5.16
TPSA298.26 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001274.34
LogP ≤ 55.16
H-Bond Donors ≤ 57
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)-5-amino-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]-1,5-dioxopentan-2-yl]carbamoyl]-3-(2,2-difluoroethyl)-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)-5-amino-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]-1,5-dioxopentan-2-yl]carbamoyl]-3-(2,2-difluoroethyl)-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-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]-1,5-dioxopentan-2-yl]carbamoyl]-3-(2,2-difluoroethyl)-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 162647313) is [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-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]-1,5-dioxopentan-2-yl]carbamoyl]-3-(2,2-difluoroethyl)-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-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]-1,5-dioxopentan-2-yl]carbamoyl]-3-(2,2-difluoroethyl)-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-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]-1,5-dioxopentan-2-yl]carbamoyl]-3-(2,2-difluoroethyl)-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 CC(C)(C)c1ccc(C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CC[C@@H]3CCN(CC(F)F)C[C@H](NC(=O)c4cc5cc(C(F)(F)P(=O)(O)O)ccc5s4)C(=O)N32)C(=O)N2CCC(CCC#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1.
What is the InChIKey of [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-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]-1,5-dioxopentan-2-yl]carbamoyl]-3-(2,2-difluoroethyl)-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 MZXAYBSQCOUYIZ-ITFKLXMESA-N. The full InChI is InChI=1S/C62H72F4N9O12PS/c1-61(2,3)39-13-11-36(12-14-39)29-45(59(83)73-27-23-35(24-28-73)7-4-5-8-37-9-6-10-42-43(37)32-74(58(42)82)47-19-22-53(77)71-55(47)79)69-54(78)44(17-21-52(67)76)68-56(80)48-18-16-41-25-26-72(34-51(63)64)33-46(60(84)75(41)48)70-57(81)50-31-38-30-40(15-20-49(38)89-50)62(65,66)88(85,86)87/h6,9-15,20,30-31,35,41,44-48,51H,4,7,16-19,21-29,32-34H2,1-3H3,(H2,67,76)(H,68,80)(H,69,78)(H,70,81)(H,71,77,79)(H2,85,86,87)/t41-,44+,45+,46+,47?,48+/m1/s1.
What are the key properties of [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-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]-1,5-dioxopentan-2-yl]carbamoyl]-3-(2,2-difluoroethyl)-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-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]-1,5-dioxopentan-2-yl]carbamoyl]-3-(2,2-difluoroethyl)-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 1274.34 g/mol, XLogP of 5.16, 19 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-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]-1,5-dioxopentan-2-yl]carbamoyl]-3-(2,2-difluoroethyl)-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 162647313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).