[[3-[[(2S)-1-[(2S)-2-[[(4S,7S)-1-amino-8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1,5,8-trioxo-7-phenyloctan-4-yl]carbamoyl]-2,3-dihydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]quinolin-6-yl]-difluoromethyl]phosphonic acid

C62H65F2N8O12P — CID 164952107

IUPAC[[3-[[(2S)-1-[(2S)-2-[[(4S,7S)-1-amino-8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1,5,8-trioxo-7-phenyloctan-4-yl]carbamoyl]-2,3-dihydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]quinolin-6-yl]-difluoromethyl]phosphonic acid
SMILESCC(C)C[C@H](NC(=O)c1cnc2ccc(C(F)(F)P(=O)(O)O)cc2c1)C(=O)N1c2ccccc2C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)C[C@H](C(=O)N1CCC(CCC#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1)c1ccccc1
InChIInChI=1S/C62H65F2N8O12P/c1-36(2)29-49(68-56(76)42-30-41-31-43(19-20-47(41)66-34-42)62(63,64)85(82,83)84)61(81)72-50-18-9-8-15-40(50)32-52(72)58(78)67-48(21-23-54(65)74)53(73)33-45(38-12-4-3-5-13-38)59(79)70-27-25-37(26-28-70)11-6-7-14-39-16-10-17-44-46(39)35-71(60(44)80)51-22-24-55(75)69-57(51)77/h3-5,8-10,12-13,15-20,30-31,34,36-37,45,48-49,51-52H,6,11,21-29,32-33,35H2,1-2H3,(H2,65,74)(H,67,78)(H,68,76)(H,69,75,77)(H2,82,83,84)/t45-,48-,49-,51?,52-/m0/s1
InChIKeyARCRFXOVPZNBQE-JLFZNKGISA-N
MW1183.22 g/mol
LogP5.89
Rot. Bonds20

About [[3-[[(2S)-1-[(2S)-2-[[(4S,7S)-1-amino-8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1,5,8-trioxo-7-phenyloctan-4-yl]carbamoyl]-2,3-dihydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]quinolin-6-yl]-difluoromethyl]phosphonic acid

[[3-[[(2S)-1-[(2S)-2-[[(4S,7S)-1-amino-8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1,5,8-trioxo-7-phenyloctan-4-yl]carbamoyl]-2,3-dihydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]quinolin-6-yl]-difluoromethyl]phosphonic acid (PubChem CID 164952107) has the molecular formula C62H65F2N8O12P and a molecular weight of 1183.22 g/mol. Its IUPAC name is [[3-[[(2S)-1-[(2S)-2-[[(4S,7S)-1-amino-8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1,5,8-trioxo-7-phenyloctan-4-yl]carbamoyl]-2,3-dihydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]quinolin-6-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[3-[[(2S)-1-[(2S)-2-[[(4S,7S)-1-amino-8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1,5,8-trioxo-7-phenyloctan-4-yl]carbamoyl]-2,3-dihydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]quinolin-6-yl]-difluoromethyl]phosphonic acid
PubChem CID164952107
Molecular FormulaC62H65F2N8O12P
Molecular Weight1183.22 g/mol
Exact Mass1182.44
IUPAC Name[[3-[[(2S)-1-[(2S)-2-[[(4S,7S)-1-amino-8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1,5,8-trioxo-7-phenyloctan-4-yl]carbamoyl]-2,3-dihydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]quinolin-6-yl]-difluoromethyl]phosphonic acid
SMILESCC(C)C[C@H](NC(=O)c1cnc2ccc(C(F)(F)P(=O)(O)O)cc2c1)C(=O)N1c2ccccc2C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)C[C@H](C(=O)N1CCC(CCC#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1)c1ccccc1
InChIInChI=1S/C62H65F2N8O12P/c1-36(2)29-49(68-56(76)42-30-41-31-43(19-20-47(41)66-34-42)62(63,64)85(82,83)84)61(81)72-50-18-9-8-15-40(50)32-52(72)58(78)67-48(21-23-54(65)74)53(73)33-45(38-12-4-3-5-13-38)59(79)70-27-25-37(26-28-70)11-6-7-14-39-16-10-17-44-46(39)35-71(60(44)80)51-22-24-55(75)69-57(51)77/h3-5,8-10,12-13,15-20,30-31,34,36-37,45,48-49,51-52H,6,11,21-29,32-33,35H2,1-2H3,(H2,65,74)(H,67,78)(H,68,76)(H,69,75,77)(H2,82,83,84)/t45-,48-,49-,51?,52-/m0/s1
InChIKeyARCRFXOVPZNBQE-JLFZNKGISA-N
XLogP5.89
TPSA295.88 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001183.22
LogP ≤ 55.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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 [[3-[[(2S)-1-[(2S)-2-[[(4S,7S)-1-amino-8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1,5,8-trioxo-7-phenyloctan-4-yl]carbamoyl]-2,3-dihydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]quinolin-6-yl]-difluoromethyl]phosphonic acid with MolForge

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Related Compounds

[[3-[[(2S)-1-[(2S)-2-[[(4S,7S)-1-amino-8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1,5,8-trioxo-7-phenyloctan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl]quinolin-6-yl]-difluoromethyl]phosphonic acid
CID 165104474
[[3-[[(2S)-1-[(2S,4R)-2-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoxy]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl]quinolin-6-yl]-difluoromethyl]phosphonic acid
CID 167109350
[[7-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(1S)-2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid
CID 167109302
[[2-[[(2S,11S)-2-[[(4S,7S)-1-amino-18-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-1,5,8-trioxo-7-phenyloctadec-17-yn-4-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1,3-benzoxazol-5-yl]-difluoromethyl]phosphonic acid
CID 164978448
[[2-[[(2S,11S)-2-[[(4S,7S)-1-amino-18-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-1,5,8-trioxo-7-phenyloctadec-17-yn-4-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1-benzofuran-5-yl]-difluoromethyl]phosphonic acid
CID 164961982
[[2-[[(2S)-1-[(1R,2S)-2-[[(2S)-5-amino-1-[[(1S)-2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 167109237
[[2-[[(2S)-1-[(1S,2S,5R)-2-[[(2S)-5-amino-1-[[(1S)-2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 155180289
[[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(2S)-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-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 168753461
[[2-[[(3S,6S,11bR)-3-[[(2S)-5-amino-1-[[(1S)-1-cyclohexyl-2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-6-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid
CID 164791751
[[2-[[(2S)-1-[(2S,4R)-2-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynylamino]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid
CID 167109363
[[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hex-5-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid
CID 155529688
[2-[[(2S)-1-[(1S,2S,5R)-2-[[(2S,5S)-1-(carbamoylamino)-6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-3,6-dioxo-5-phenylhexan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid
CID 165099336

Frequently Asked Questions

What is the IUPAC name of [[3-[[(2S)-1-[(2S)-2-[[(4S,7S)-1-amino-8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1,5,8-trioxo-7-phenyloctan-4-yl]carbamoyl]-2,3-dihydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]quinolin-6-yl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[3-[[(2S)-1-[(2S)-2-[[(4S,7S)-1-amino-8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1,5,8-trioxo-7-phenyloctan-4-yl]carbamoyl]-2,3-dihydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]quinolin-6-yl]-difluoromethyl]phosphonic acid (CID 164952107) is [[3-[[(2S)-1-[(2S)-2-[[(4S,7S)-1-amino-8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1,5,8-trioxo-7-phenyloctan-4-yl]carbamoyl]-2,3-dihydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]quinolin-6-yl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[3-[[(2S)-1-[(2S)-2-[[(4S,7S)-1-amino-8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1,5,8-trioxo-7-phenyloctan-4-yl]carbamoyl]-2,3-dihydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]quinolin-6-yl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[3-[[(2S)-1-[(2S)-2-[[(4S,7S)-1-amino-8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1,5,8-trioxo-7-phenyloctan-4-yl]carbamoyl]-2,3-dihydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]quinolin-6-yl]-difluoromethyl]phosphonic acid is CC(C)C[C@H](NC(=O)c1cnc2ccc(C(F)(F)P(=O)(O)O)cc2c1)C(=O)N1c2ccccc2C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)C[C@H](C(=O)N1CCC(CCC#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1)c1ccccc1.
What is the InChIKey of [[3-[[(2S)-1-[(2S)-2-[[(4S,7S)-1-amino-8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1,5,8-trioxo-7-phenyloctan-4-yl]carbamoyl]-2,3-dihydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]quinolin-6-yl]-difluoromethyl]phosphonic acid?
The InChIKey is ARCRFXOVPZNBQE-JLFZNKGISA-N. The full InChI is InChI=1S/C62H65F2N8O12P/c1-36(2)29-49(68-56(76)42-30-41-31-43(19-20-47(41)66-34-42)62(63,64)85(82,83)84)61(81)72-50-18-9-8-15-40(50)32-52(72)58(78)67-48(21-23-54(65)74)53(73)33-45(38-12-4-3-5-13-38)59(79)70-27-25-37(26-28-70)11-6-7-14-39-16-10-17-44-46(39)35-71(60(44)80)51-22-24-55(75)69-57(51)77/h3-5,8-10,12-13,15-20,30-31,34,36-37,45,48-49,51-52H,6,11,21-29,32-33,35H2,1-2H3,(H2,65,74)(H,67,78)(H,68,76)(H,69,75,77)(H2,82,83,84)/t45-,48-,49-,51?,52-/m0/s1.
What are the key properties of [[3-[[(2S)-1-[(2S)-2-[[(4S,7S)-1-amino-8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1,5,8-trioxo-7-phenyloctan-4-yl]carbamoyl]-2,3-dihydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]quinolin-6-yl]-difluoromethyl]phosphonic acid?
[[3-[[(2S)-1-[(2S)-2-[[(4S,7S)-1-amino-8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1,5,8-trioxo-7-phenyloctan-4-yl]carbamoyl]-2,3-dihydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]quinolin-6-yl]-difluoromethyl]phosphonic acid has a molecular weight of 1183.22 g/mol, XLogP of 5.89, 20 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[[(2S)-1-[(2S)-2-[[(4S,7S)-1-amino-8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1,5,8-trioxo-7-phenyloctan-4-yl]carbamoyl]-2,3-dihydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]quinolin-6-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 164952107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).