[[2-[[(2S)-1-[(2S,4S)-2-[(4-bromophenyl)-[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynylamino]-3-oxopropyl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

C55H56BrF2N6O11PS — CID 169067367

IUPAC[[2-[[(2S)-1-[(2S,4S)-2-[(4-bromophenyl)-[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynylamino]-3-oxopropyl]carbamoyl]-4-phenylmethoxypyrrolidin-1-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)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N(CCC(=O)NCCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)c1ccc(Br)cc1
InChIInChI=1S/C55H56BrF2N6O11PS/c1-54(2,3)48(61-50(68)45-28-35-27-36(16-22-44(35)77-45)55(57,58)76(72,73)74)53(71)63-30-39(75-32-33-11-6-4-7-12-33)29-43(63)52(70)62(38-19-17-37(56)18-20-38)26-24-46(65)59-25-9-5-8-13-34-14-10-15-40-41(34)31-64(51(40)69)42-21-23-47(66)60-49(42)67/h4,6-7,10-12,14-20,22,27-28,39,42-43,48H,5,9,21,23-26,29-32H2,1-3H3,(H,59,65)(H,61,68)(H,60,66,67)(H2,72,73,74)/t39-,42?,43-,48+/m0/s1
InChIKeyVIPSWDSNIKCMKP-BTPHJFHSSA-N
MW1158.02 g/mol
LogP7.35
Rot. Bonds17

About [[2-[[(2S)-1-[(2S,4S)-2-[(4-bromophenyl)-[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynylamino]-3-oxopropyl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

[[2-[[(2S)-1-[(2S,4S)-2-[(4-bromophenyl)-[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynylamino]-3-oxopropyl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 169067367) has the molecular formula C55H56BrF2N6O11PS and a molecular weight of 1158.02 g/mol. Its IUPAC name is [[2-[[(2S)-1-[(2S,4S)-2-[(4-bromophenyl)-[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynylamino]-3-oxopropyl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-[[(2S)-1-[(2S,4S)-2-[(4-bromophenyl)-[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynylamino]-3-oxopropyl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
PubChem CID169067367
Molecular FormulaC55H56BrF2N6O11PS
Molecular Weight1158.02 g/mol
Exact Mass1156.26
IUPAC Name[[2-[[(2S)-1-[(2S,4S)-2-[(4-bromophenyl)-[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynylamino]-3-oxopropyl]carbamoyl]-4-phenylmethoxypyrrolidin-1-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)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N(CCC(=O)NCCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)c1ccc(Br)cc1
InChIInChI=1S/C55H56BrF2N6O11PS/c1-54(2,3)48(61-50(68)45-28-35-27-36(16-22-44(35)77-45)55(57,58)76(72,73)74)53(71)63-30-39(75-32-33-11-6-4-7-12-33)29-43(63)52(70)62(38-19-17-37(56)18-20-38)26-24-46(65)59-25-9-5-8-13-34-14-10-15-40-41(34)31-64(51(40)69)42-21-23-47(66)60-49(42)67/h4,6-7,10-12,14-20,22,27-28,39,42-43,48H,5,9,21,23-26,29-32H2,1-3H3,(H,59,65)(H,61,68)(H,60,66,67)(H2,72,73,74)/t39-,42?,43-,48+/m0/s1
InChIKeyVIPSWDSNIKCMKP-BTPHJFHSSA-N
XLogP7.35
TPSA232.06 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001158.02
LogP ≤ 57.35
H-Bond Donors ≤ 55
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,4S)-2-[(4-bromophenyl)-[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynylamino]-3-oxopropyl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid with MolForge

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Related Compounds

[[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
[[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,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-[[(5S,8S,10aR)-8-[(4-bromophenyl)-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylamino]-3-oxopropyl]carbamoyl]-3-ethyl-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 169067520
[[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-[[(5S,8S,10aR)-8-[(4-bromophenyl)-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynylamino]-3-oxopropyl]carbamoyl]-3-ethyl-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 169067429
[[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
2,2-dimethylpropanoyloxymethoxy-[[2-[[(2S)-1-[(2S)-2-[[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl-methylamino]-3-oxopropyl]-(6-fluoronaphthalen-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphinic acid
CID 169067432
[[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,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,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

Frequently Asked Questions

What is the IUPAC name of [[2-[[(2S)-1-[(2S,4S)-2-[(4-bromophenyl)-[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynylamino]-3-oxopropyl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-[[(2S)-1-[(2S,4S)-2-[(4-bromophenyl)-[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynylamino]-3-oxopropyl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 169067367) is [[2-[[(2S)-1-[(2S,4S)-2-[(4-bromophenyl)-[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynylamino]-3-oxopropyl]carbamoyl]-4-phenylmethoxypyrrolidin-1-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-[(2S,4S)-2-[(4-bromophenyl)-[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynylamino]-3-oxopropyl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-[[(2S)-1-[(2S,4S)-2-[(4-bromophenyl)-[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynylamino]-3-oxopropyl]carbamoyl]-4-phenylmethoxypyrrolidin-1-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)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N(CCC(=O)NCCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)c1ccc(Br)cc1.
What is the InChIKey of [[2-[[(2S)-1-[(2S,4S)-2-[(4-bromophenyl)-[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynylamino]-3-oxopropyl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
The InChIKey is VIPSWDSNIKCMKP-BTPHJFHSSA-N. The full InChI is InChI=1S/C55H56BrF2N6O11PS/c1-54(2,3)48(61-50(68)45-28-35-27-36(16-22-44(35)77-45)55(57,58)76(72,73)74)53(71)63-30-39(75-32-33-11-6-4-7-12-33)29-43(63)52(70)62(38-19-17-37(56)18-20-38)26-24-46(65)59-25-9-5-8-13-34-14-10-15-40-41(34)31-64(51(40)69)42-21-23-47(66)60-49(42)67/h4,6-7,10-12,14-20,22,27-28,39,42-43,48H,5,9,21,23-26,29-32H2,1-3H3,(H,59,65)(H,61,68)(H,60,66,67)(H2,72,73,74)/t39-,42?,43-,48+/m0/s1.
What are the key properties of [[2-[[(2S)-1-[(2S,4S)-2-[(4-bromophenyl)-[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynylamino]-3-oxopropyl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
[[2-[[(2S)-1-[(2S,4S)-2-[(4-bromophenyl)-[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynylamino]-3-oxopropyl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 1158.02 g/mol, XLogP of 7.35, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[[(2S)-1-[(2S,4S)-2-[(4-bromophenyl)-[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynylamino]-3-oxopropyl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 169067367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).