[[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

C61H67F2N8O12P — CID 167109350

IUPAC[[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
SMILESCCCC[C@H](NC(=O)c1cnc2ccc(C(F)(F)P(=O)(O)O)cc2c1)C(=O)N1C[C@H](OCCCCCCC#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C61H67F2N8O12P/c1-2-3-24-49(67-55(74)42-32-41-33-43(25-26-47(41)65-35-42)61(62,63)84(80,81)82)60(79)70-36-44(34-51(70)58(77)66-48(27-29-52(64)72)56(75)69-54(39-18-11-8-12-19-39)40-20-13-9-14-21-40)83-31-15-7-5-4-6-10-17-38-22-16-23-45-46(38)37-71(59(45)78)50-28-30-53(73)68-57(50)76/h8-9,11-14,16,18-23,25-26,32-33,35,44,48-51,54H,2-7,15,24,27-31,34,36-37H2,1H3,(H2,64,72)(H,66,77)(H,67,74)(H,69,75)(H,68,73,76)(H2,80,81,82)/t44-,48+,49+,50?,51+/m1/s1
InChIKeyBWWZOIZEYUWPBL-LYIJECTQSA-N
MW1173.22 g/mol
LogP6.16
Rot. Bonds25

About [[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

[[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 (PubChem CID 167109350) has the molecular formula C61H67F2N8O12P and a molecular weight of 1173.22 g/mol. Its IUPAC name is [[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.

Molecular Properties

Compound Name[[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
PubChem CID167109350
Molecular FormulaC61H67F2N8O12P
Molecular Weight1173.22 g/mol
Exact Mass1172.46
IUPAC Name[[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
SMILESCCCC[C@H](NC(=O)c1cnc2ccc(C(F)(F)P(=O)(O)O)cc2c1)C(=O)N1C[C@H](OCCCCCCC#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C61H67F2N8O12P/c1-2-3-24-49(67-55(74)42-32-41-33-43(25-26-47(41)65-35-42)61(62,63)84(80,81)82)60(79)70-36-44(34-51(70)58(77)66-48(27-29-52(64)72)56(75)69-54(39-18-11-8-12-19-39)40-20-13-9-14-21-40)83-31-15-7-5-4-6-10-17-38-22-16-23-45-46(38)37-71(59(45)78)50-28-30-53(73)68-57(50)76/h8-9,11-14,16,18-23,25-26,32-33,35,44,48-51,54H,2-7,15,24,27-31,34,36-37H2,1H3,(H2,64,72)(H,66,77)(H,67,74)(H,69,75)(H,68,73,76)(H2,80,81,82)/t44-,48+,49+,50?,51+/m1/s1
InChIKeyBWWZOIZEYUWPBL-LYIJECTQSA-N
XLogP6.16
TPSA296.83 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001173.22
LogP ≤ 56.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [[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 with MolForge

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Related Compounds

[[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
[[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
[2-[[(2S)-1-[(2S,4R)-2-[[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-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]-1H-indole-5-carbonyl]phosphonic acid
CID 165083691
[[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)-1-[(2S,4R)-4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoxy]-2-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 169067455
[[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
[[2-[[(2S)-1-[(2S,5S)-2-[[(2S)-5-amino-1-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynylamino]-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 155180385
[[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-[[(2S,11S)-2-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]indol-5-yl]-difluoromethyl]phosphonic acid
CID 167109247
[[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
(2S)-2-[[(5S,8S,10aR)-5-[[5-[diethoxyphosphoryl(difluoro)methyl]-1H-indole-2-carbonyl]amino]-3-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide
CID 167395890

Frequently Asked Questions

What is the IUPAC name of [[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?
The IUPAC name of [[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) is [[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.
What is the SMILES notation for [[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?
The canonical SMILES for [[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 is CCCC[C@H](NC(=O)c1cnc2ccc(C(F)(F)P(=O)(O)O)cc2c1)C(=O)N1C[C@H](OCCCCCCC#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of [[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?
The InChIKey is BWWZOIZEYUWPBL-LYIJECTQSA-N. The full InChI is InChI=1S/C61H67F2N8O12P/c1-2-3-24-49(67-55(74)42-32-41-33-43(25-26-47(41)65-35-42)61(62,63)84(80,81)82)60(79)70-36-44(34-51(70)58(77)66-48(27-29-52(64)72)56(75)69-54(39-18-11-8-12-19-39)40-20-13-9-14-21-40)83-31-15-7-5-4-6-10-17-38-22-16-23-45-46(38)37-71(59(45)78)50-28-30-53(73)68-57(50)76/h8-9,11-14,16,18-23,25-26,32-33,35,44,48-51,54H,2-7,15,24,27-31,34,36-37H2,1H3,(H2,64,72)(H,66,77)(H,67,74)(H,69,75)(H,68,73,76)(H2,80,81,82)/t44-,48+,49+,50?,51+/m1/s1.
What are the key properties of [[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?
[[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 has a molecular weight of 1173.22 g/mol, XLogP of 6.16, 25 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[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 is sourced from PubChem (CID 167109350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).