[[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

C58H65F2N8O12P — CID 165104474

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]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)N1CCC[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/C58H65F2N8O12P/c1-2-3-17-46(64-52(72)39-30-38-31-40(19-20-44(38)62-33-39)58(59,60)81(78,79)80)57(77)67-27-10-18-47(67)53(73)63-45(21-23-50(61)70)49(69)32-42(36-12-5-4-6-13-36)55(75)66-28-25-35(26-29-66)11-7-8-14-37-15-9-16-41-43(37)34-68(56(41)76)48-22-24-51(71)65-54(48)74/h4-6,9,12-13,15-16,19-20,30-31,33,35,42,45-48H,2-3,7,10-11,17-18,21-29,32,34H2,1H3,(H2,61,70)(H,63,73)(H,64,72)(H,65,71,74)(H2,78,79,80)/t42-,45-,46-,47-,48?/m0/s1
InChIKeyYWYBTBCINLXDGO-DDHMGGPSSA-N
MW1135.17 g/mol
LogP5.07
Rot. Bonds21

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]pyrrolidin-1-yl]-1-oxohexan-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]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl]quinolin-6-yl]-difluoromethyl]phosphonic acid (PubChem CID 165104474) has the molecular formula C58H65F2N8O12P and a molecular weight of 1135.17 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]pyrrolidin-1-yl]-1-oxohexan-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]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl]quinolin-6-yl]-difluoromethyl]phosphonic acid
PubChem CID165104474
Molecular FormulaC58H65F2N8O12P
Molecular Weight1135.17 g/mol
Exact Mass1134.44
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]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)N1CCC[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/C58H65F2N8O12P/c1-2-3-17-46(64-52(72)39-30-38-31-40(19-20-44(38)62-33-39)58(59,60)81(78,79)80)57(77)67-27-10-18-47(67)53(73)63-45(21-23-50(61)70)49(69)32-42(36-12-5-4-6-13-36)55(75)66-28-25-35(26-29-66)11-7-8-14-37-15-9-16-41-43(37)34-68(56(41)76)48-22-24-51(71)65-54(48)74/h4-6,9,12-13,15-16,19-20,30-31,33,35,42,45-48H,2-3,7,10-11,17-18,21-29,32,34H2,1H3,(H2,61,70)(H,63,73)(H,64,72)(H,65,71,74)(H2,78,79,80)/t42-,45-,46-,47-,48?/m0/s1
InChIKeyYWYBTBCINLXDGO-DDHMGGPSSA-N
XLogP5.07
TPSA295.88 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001135.17
LogP ≤ 55.07
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]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl]quinolin-6-yl]-difluoromethyl]phosphonic acid with MolForge

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Related Compounds

[[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
[[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
[[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
[[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)-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-[[(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
[[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,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-[(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
[[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

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]pyrrolidin-1-yl]-1-oxohexan-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]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl]quinolin-6-yl]-difluoromethyl]phosphonic acid (CID 165104474) 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]pyrrolidin-1-yl]-1-oxohexan-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]pyrrolidin-1-yl]-1-oxohexan-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]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)N1CCC[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]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl]quinolin-6-yl]-difluoromethyl]phosphonic acid?
The InChIKey is YWYBTBCINLXDGO-DDHMGGPSSA-N. The full InChI is InChI=1S/C58H65F2N8O12P/c1-2-3-17-46(64-52(72)39-30-38-31-40(19-20-44(38)62-33-39)58(59,60)81(78,79)80)57(77)67-27-10-18-47(67)53(73)63-45(21-23-50(61)70)49(69)32-42(36-12-5-4-6-13-36)55(75)66-28-25-35(26-29-66)11-7-8-14-37-15-9-16-41-43(37)34-68(56(41)76)48-22-24-51(71)65-54(48)74/h4-6,9,12-13,15-16,19-20,30-31,33,35,42,45-48H,2-3,7,10-11,17-18,21-29,32,34H2,1H3,(H2,61,70)(H,63,73)(H,64,72)(H,65,71,74)(H2,78,79,80)/t42-,45-,46-,47-,48?/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]pyrrolidin-1-yl]-1-oxohexan-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]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl]quinolin-6-yl]-difluoromethyl]phosphonic acid has a molecular weight of 1135.17 g/mol, XLogP of 5.07, 21 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]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl]quinolin-6-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 165104474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).