[[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-methylphenyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

C49H53F2N6O10PS — CID 169067621

IUPAC[[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-methylphenyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
SMILESCc1ccc(N(CCC(=O)NCCCC#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3s2)C(C)(C)C)cc1
InChIInChI=1S/C49H53F2N6O10PS/c1-29-14-17-33(18-15-29)55(25-22-40(58)52-23-7-5-6-10-30-11-8-12-34-35(30)28-57(45(34)62)36-19-21-41(59)53-43(36)60)46(63)37-13-9-24-56(37)47(64)42(48(2,3)4)54-44(61)39-27-31-26-32(16-20-38(31)69-39)49(50,51)68(65,66)67/h8,11-12,14-18,20,26-27,36-37,42H,5,7,9,13,19,21-25,28H2,1-4H3,(H,52,58)(H,54,61)(H,53,59,60)(H2,65,66,67)/t36?,37-,42+/m0/s1
InChIKeyGWHQSJPXKDWGPX-KUYIJJHHSA-N
MW987.03 g/mol
LogP5.70
Rot. Bonds14

About [[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-methylphenyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

[[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-methylphenyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 169067621) has the molecular formula C49H53F2N6O10PS and a molecular weight of 987.03 g/mol. Its IUPAC name is [[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-methylphenyl)carbamoyl]pyrrolidin-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)-2-[[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynylamino]-3-oxopropyl]-(4-methylphenyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
PubChem CID169067621
Molecular FormulaC49H53F2N6O10PS
Molecular Weight987.03 g/mol
Exact Mass986.32
IUPAC Name[[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-methylphenyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
SMILESCc1ccc(N(CCC(=O)NCCCC#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3s2)C(C)(C)C)cc1
InChIInChI=1S/C49H53F2N6O10PS/c1-29-14-17-33(18-15-29)55(25-22-40(58)52-23-7-5-6-10-30-11-8-12-34-35(30)28-57(45(34)62)36-19-21-41(59)53-43(36)60)46(63)37-13-9-24-56(37)47(64)42(48(2,3)4)54-44(61)39-27-31-26-32(16-20-38(31)69-39)49(50,51)68(65,66)67/h8,11-12,14-18,20,26-27,36-37,42H,5,7,9,13,19,21-25,28H2,1-4H3,(H,52,58)(H,54,61)(H,53,59,60)(H2,65,66,67)/t36?,37-,42+/m0/s1
InChIKeyGWHQSJPXKDWGPX-KUYIJJHHSA-N
XLogP5.70
TPSA222.83 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.03
LogP ≤ 55.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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)-2-[[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynylamino]-3-oxopropyl]-(4-methylphenyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[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-methylphenyl)carbamoyl]pyrrolidin-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)-2-[[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynylamino]-3-oxopropyl]-(4-methylphenyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 169067621) is [[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-methylphenyl)carbamoyl]pyrrolidin-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)-2-[[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynylamino]-3-oxopropyl]-(4-methylphenyl)carbamoyl]pyrrolidin-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)-2-[[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynylamino]-3-oxopropyl]-(4-methylphenyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is Cc1ccc(N(CCC(=O)NCCCC#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3s2)C(C)(C)C)cc1.
What is the InChIKey of [[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-methylphenyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
The InChIKey is GWHQSJPXKDWGPX-KUYIJJHHSA-N. The full InChI is InChI=1S/C49H53F2N6O10PS/c1-29-14-17-33(18-15-29)55(25-22-40(58)52-23-7-5-6-10-30-11-8-12-34-35(30)28-57(45(34)62)36-19-21-41(59)53-43(36)60)46(63)37-13-9-24-56(37)47(64)42(48(2,3)4)54-44(61)39-27-31-26-32(16-20-38(31)69-39)49(50,51)68(65,66)67/h8,11-12,14-18,20,26-27,36-37,42H,5,7,9,13,19,21-25,28H2,1-4H3,(H,52,58)(H,54,61)(H,53,59,60)(H2,65,66,67)/t36?,37-,42+/m0/s1.
What are the key properties of [[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-methylphenyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
[[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-methylphenyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 987.03 g/mol, XLogP of 5.70, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[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-methylphenyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 169067621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).