[[2-[[(2S)-1-[(3S)-7-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]prop-2-ynylamino]-2-oxoethoxy]-3-[(3R)-3-phenylpiperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

C55H53F2N6O12PS — CID 169067626

IUPAC[[2-[[(2S)-1-[(3S)-7-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]prop-2-ynylamino]-2-oxoethoxy]-3-[(3R)-3-phenylpiperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
SMILESCC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1Cc2cc(OCC(=O)NCC#Cc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)ccc2C[C@H]1C(=O)N1CCC[C@H](c2ccccc2)C1
InChIInChI=1S/C55H53F2N6O12PS/c1-54(2,3)47(60-49(67)44-27-35-24-37(15-19-43(35)77-44)55(56,57)76(72,73)74)53(71)62-29-36-25-38(16-14-33(36)26-42(62)52(70)61-22-8-12-34(28-61)32-10-5-4-6-11-32)75-30-46(65)58-21-7-9-31-13-17-39-40(23-31)51(69)63(50(39)68)41-18-20-45(64)59-48(41)66/h4-6,10-11,13-17,19,23-25,27,34,41-42,47H,8,12,18,20-22,26,28-30H2,1-3H3,(H,58,65)(H,60,67)(H,59,64,66)(H2,72,73,74)/t34-,41?,42-,47+/m0/s1
InChIKeyWBFGKBFYARLBSB-VKJGUIFCSA-N
MW1091.10 g/mol
LogP5.58
Rot. Bonds12

About [[2-[[(2S)-1-[(3S)-7-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]prop-2-ynylamino]-2-oxoethoxy]-3-[(3R)-3-phenylpiperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

[[2-[[(2S)-1-[(3S)-7-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]prop-2-ynylamino]-2-oxoethoxy]-3-[(3R)-3-phenylpiperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 169067626) has the molecular formula C55H53F2N6O12PS and a molecular weight of 1091.10 g/mol. Its IUPAC name is [[2-[[(2S)-1-[(3S)-7-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]prop-2-ynylamino]-2-oxoethoxy]-3-[(3R)-3-phenylpiperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-[[(2S)-1-[(3S)-7-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]prop-2-ynylamino]-2-oxoethoxy]-3-[(3R)-3-phenylpiperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
PubChem CID169067626
Molecular FormulaC55H53F2N6O12PS
Molecular Weight1091.10 g/mol
Exact Mass1090.31
IUPAC Name[[2-[[(2S)-1-[(3S)-7-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]prop-2-ynylamino]-2-oxoethoxy]-3-[(3R)-3-phenylpiperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
SMILESCC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1Cc2cc(OCC(=O)NCC#Cc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)ccc2C[C@H]1C(=O)N1CCC[C@H](c2ccccc2)C1
InChIInChI=1S/C55H53F2N6O12PS/c1-54(2,3)47(60-49(67)44-27-35-24-37(15-19-43(35)77-44)55(56,57)76(72,73)74)53(71)62-29-36-25-38(16-14-33(36)26-42(62)52(70)61-22-8-12-34(28-61)32-10-5-4-6-11-32)75-30-46(65)58-21-7-9-31-13-17-39-40(23-31)51(69)63(50(39)68)41-18-20-45(64)59-48(41)66/h4-6,10-11,13-17,19,23-25,27,34,41-42,47H,8,12,18,20-22,26,28-30H2,1-3H3,(H,58,65)(H,60,67)(H,59,64,66)(H2,72,73,74)/t34-,41?,42-,47+/m0/s1
InChIKeyWBFGKBFYARLBSB-VKJGUIFCSA-N
XLogP5.58
TPSA249.13 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001091.10
LogP ≤ 55.58
H-Bond Donors ≤ 55
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 [[2-[[(2S)-1-[(3S)-7-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]prop-2-ynylamino]-2-oxoethoxy]-3-[(3R)-3-phenylpiperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[2-[[(2S)-1-[(3S)-7-[2-[10-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]dec-9-ynylamino]-2-oxoethoxy]-3-[(3R)-3-phenylpiperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 169067419
[[2-[[(2S)-1-[(3S)-7-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]hex-5-ynylamino]-2-oxoethoxy]-3-[(2R)-2-phenylmorpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 169067544
[[2-[[(2S)-1-[(2S,4S)-4-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]hex-5-ynylamino]-2-oxoethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 169067539
[[2-[[(2S)-1-[(2S,4S)-4-[2-[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]undec-10-ynylamino]-2-oxoethoxy]-2-[(3R)-3-phenylpiperidine-1-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 169067538
[[2-[[(2S)-1-[(2S)-4-[3-[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]undec-10-ynylamino]-3-oxopropanoyl]-2-[(2R)-2-phenylmorpholine-4-carbonyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 169067580
[difluoro-[2-[[(2S)-1-[(3S)-7-[2-[[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]amino]-2-oxoethoxy]-3-[(3R)-3-phenylpiperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
CID 169067423
[[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
[[2-[[(2S)-1-[(2S)-2-[[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynylamino]-3-oxopropyl]-(4-iodophenyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 169067534
[difluoro-[2-[[(2S)-1-[(3S)-3-[2-(4-fluoro-3-methylphenyl)morpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
CID 169067153
[[2-[[(2S)-1-[(2S)-2-[9-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]non-8-ynyl-[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 166594180
[[2-[[(2S)-1-[(2S)-2-[(4-chloro-3-fluorophenyl)-[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynylamino]-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 169067604
[[2-[[(2S)-1-[(2S)-2-[(3aS,6aS)-1-pentanoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 169067225

Frequently Asked Questions

What is the IUPAC name of [[2-[[(2S)-1-[(3S)-7-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]prop-2-ynylamino]-2-oxoethoxy]-3-[(3R)-3-phenylpiperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-[[(2S)-1-[(3S)-7-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]prop-2-ynylamino]-2-oxoethoxy]-3-[(3R)-3-phenylpiperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 169067626) is [[2-[[(2S)-1-[(3S)-7-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]prop-2-ynylamino]-2-oxoethoxy]-3-[(3R)-3-phenylpiperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-[[(2S)-1-[(3S)-7-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]prop-2-ynylamino]-2-oxoethoxy]-3-[(3R)-3-phenylpiperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-[[(2S)-1-[(3S)-7-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]prop-2-ynylamino]-2-oxoethoxy]-3-[(3R)-3-phenylpiperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1Cc2cc(OCC(=O)NCC#Cc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)ccc2C[C@H]1C(=O)N1CCC[C@H](c2ccccc2)C1.
What is the InChIKey of [[2-[[(2S)-1-[(3S)-7-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]prop-2-ynylamino]-2-oxoethoxy]-3-[(3R)-3-phenylpiperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
The InChIKey is WBFGKBFYARLBSB-VKJGUIFCSA-N. The full InChI is InChI=1S/C55H53F2N6O12PS/c1-54(2,3)47(60-49(67)44-27-35-24-37(15-19-43(35)77-44)55(56,57)76(72,73)74)53(71)62-29-36-25-38(16-14-33(36)26-42(62)52(70)61-22-8-12-34(28-61)32-10-5-4-6-11-32)75-30-46(65)58-21-7-9-31-13-17-39-40(23-31)51(69)63(50(39)68)41-18-20-45(64)59-48(41)66/h4-6,10-11,13-17,19,23-25,27,34,41-42,47H,8,12,18,20-22,26,28-30H2,1-3H3,(H,58,65)(H,60,67)(H,59,64,66)(H2,72,73,74)/t34-,41?,42-,47+/m0/s1.
What are the key properties of [[2-[[(2S)-1-[(3S)-7-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]prop-2-ynylamino]-2-oxoethoxy]-3-[(3R)-3-phenylpiperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
[[2-[[(2S)-1-[(3S)-7-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]prop-2-ynylamino]-2-oxoethoxy]-3-[(3R)-3-phenylpiperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 1091.10 g/mol, XLogP of 5.58, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[[(2S)-1-[(3S)-7-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]prop-2-ynylamino]-2-oxoethoxy]-3-[(3R)-3-phenylpiperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 169067626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).