[[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

C48H56F2N7O11PS — CID 155180385

IUPAC[[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
SMILESCCCC[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1C[C@H]2CC2[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NCCCCCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C48H56F2N7O11PS/c1-2-3-14-35(54-44(62)38-24-28-22-30(15-18-37(28)70-38)48(49,50)69(66,67)68)47(65)57-25-29-23-32(29)41(57)45(63)53-34(16-19-39(51)58)42(60)52-21-9-7-5-4-6-8-11-27-12-10-13-31-33(27)26-56(46(31)64)36-17-20-40(59)55-43(36)61/h10,12-13,15,18,22,24,29,32,34-36,41H,2-7,9,14,16-17,19-21,23,25-26H2,1H3,(H2,51,58)(H,52,60)(H,53,63)(H,54,62)(H,55,59,61)(H2,66,67,68)/t29-,32?,34+,35+,36?,41+/m1/s1
InChIKeySNSXLFGTEFBXPZ-WPEBIFGWSA-N
MW1008.05 g/mol
LogP3.89
Rot. Bonds21

About [[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

[[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 (PubChem CID 155180385) has the molecular formula C48H56F2N7O11PS and a molecular weight of 1008.05 g/mol. Its IUPAC name is [[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.

Molecular Properties

Compound Name[[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
PubChem CID155180385
Molecular FormulaC48H56F2N7O11PS
Molecular Weight1008.05 g/mol
Exact Mass1007.35
IUPAC Name[[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
SMILESCCCC[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1C[C@H]2CC2[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NCCCCCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C48H56F2N7O11PS/c1-2-3-14-35(54-44(62)38-24-28-22-30(15-18-37(28)70-38)48(49,50)69(66,67)68)47(65)57-25-29-23-32(29)41(57)45(63)53-34(16-19-39(51)58)42(60)52-21-9-7-5-4-6-8-11-27-12-10-13-31-33(27)26-56(46(31)64)36-17-20-40(59)55-43(36)61/h10,12-13,15,18,22,24,29,32,34-36,41H,2-7,9,14,16-17,19-21,23,25-26H2,1H3,(H2,51,58)(H,52,60)(H,53,63)(H,54,62)(H,55,59,61)(H2,66,67,68)/t29-,32?,34+,35+,36?,41+/m1/s1
InChIKeySNSXLFGTEFBXPZ-WPEBIFGWSA-N
XLogP3.89
TPSA274.71 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001008.05
LogP ≤ 53.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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 [[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 with MolForge

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Related Compounds

[[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,11R)-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]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 155180443
[[2-[[(2S,11S)-2-[[(2S)-5-amino-1-[[2-[9-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]non-8-ynylamino]-2-oxoethyl]amino]-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-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 167109538
[[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,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
(3S,6S,9R,10aR)-N-[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]-6-[[5-(1,1-difluoroethyl)-1-benzothiophene-2-carbonyl]amino]-9-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoxy]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 165098468
[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,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]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl]quinolin-6-yl]-difluoromethyl]phosphonic acid
CID 165104474
[[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

Frequently Asked Questions

What is the IUPAC name of [[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?
The IUPAC name of [[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) is [[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.
What is the SMILES notation for [[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?
The canonical SMILES for [[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 is CCCC[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1C[C@H]2CC2[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NCCCCCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of [[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?
The InChIKey is SNSXLFGTEFBXPZ-WPEBIFGWSA-N. The full InChI is InChI=1S/C48H56F2N7O11PS/c1-2-3-14-35(54-44(62)38-24-28-22-30(15-18-37(28)70-38)48(49,50)69(66,67)68)47(65)57-25-29-23-32(29)41(57)45(63)53-34(16-19-39(51)58)42(60)52-21-9-7-5-4-6-8-11-27-12-10-13-31-33(27)26-56(46(31)64)36-17-20-40(59)55-43(36)61/h10,12-13,15,18,22,24,29,32,34-36,41H,2-7,9,14,16-17,19-21,23,25-26H2,1H3,(H2,51,58)(H,52,60)(H,53,63)(H,54,62)(H,55,59,61)(H2,66,67,68)/t29-,32?,34+,35+,36?,41+/m1/s1.
What are the key properties of [[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?
[[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 has a molecular weight of 1008.05 g/mol, XLogP of 3.89, 21 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[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 is sourced from PubChem (CID 155180385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).