[[2-[[(2S)-1-[(2S)-2-[(4-tert-butylphenyl)-[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

C52H59F2N6O10PS — CID 169067583

IUPAC[[2-[[(2S)-1-[(2S)-2-[(4-tert-butylphenyl)-[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
SMILESCC(C)(C)c1ccc(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/C52H59F2N6O10PS/c1-50(2,3)33-16-19-35(20-17-33)58(27-24-42(61)55-25-9-7-8-12-31-13-10-14-36-37(31)30-60(47(36)65)38-21-23-43(62)56-45(38)63)48(66)39-15-11-26-59(39)49(67)44(51(4,5)6)57-46(64)41-29-32-28-34(18-22-40(32)72-41)52(53,54)71(68,69)70/h10,13-14,16-20,22,28-29,38-39,44H,7,9,11,15,21,23-27,30H2,1-6H3,(H,55,61)(H,57,64)(H,56,62,63)(H2,68,69,70)/t38?,39-,44+/m0/s1
InChIKeyNKAUFZCRCNJSIM-QOIUHGAOSA-N
MW1029.11 g/mol
LogP6.69
Rot. Bonds14

About [[2-[[(2S)-1-[(2S)-2-[(4-tert-butylphenyl)-[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

[[2-[[(2S)-1-[(2S)-2-[(4-tert-butylphenyl)-[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 (PubChem CID 169067583) has the molecular formula C52H59F2N6O10PS and a molecular weight of 1029.11 g/mol. Its IUPAC name is [[2-[[(2S)-1-[(2S)-2-[(4-tert-butylphenyl)-[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.

Molecular Properties

Compound Name[[2-[[(2S)-1-[(2S)-2-[(4-tert-butylphenyl)-[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
PubChem CID169067583
Molecular FormulaC52H59F2N6O10PS
Molecular Weight1029.11 g/mol
Exact Mass1028.37
IUPAC Name[[2-[[(2S)-1-[(2S)-2-[(4-tert-butylphenyl)-[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
SMILESCC(C)(C)c1ccc(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/C52H59F2N6O10PS/c1-50(2,3)33-16-19-35(20-17-33)58(27-24-42(61)55-25-9-7-8-12-31-13-10-14-36-37(31)30-60(47(36)65)38-21-23-43(62)56-45(38)63)48(66)39-15-11-26-59(39)49(67)44(51(4,5)6)57-46(64)41-29-32-28-34(18-22-40(32)72-41)52(53,54)71(68,69)70/h10,13-14,16-20,22,28-29,38-39,44H,7,9,11,15,21,23-27,30H2,1-6H3,(H,55,61)(H,57,64)(H,56,62,63)(H2,68,69,70)/t38?,39-,44+/m0/s1
InChIKeyNKAUFZCRCNJSIM-QOIUHGAOSA-N
XLogP6.69
TPSA222.83 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001029.11
LogP ≤ 56.69
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-[(4-tert-butylphenyl)-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[2-[[(2S)-1-[(2S)-2-[(4-tert-butylphenyl)-[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?
The IUPAC name of [[2-[[(2S)-1-[(2S)-2-[(4-tert-butylphenyl)-[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 169067583) is [[2-[[(2S)-1-[(2S)-2-[(4-tert-butylphenyl)-[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.
What is the SMILES notation for [[2-[[(2S)-1-[(2S)-2-[(4-tert-butylphenyl)-[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?
The canonical SMILES for [[2-[[(2S)-1-[(2S)-2-[(4-tert-butylphenyl)-[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 is CC(C)(C)c1ccc(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-[(4-tert-butylphenyl)-[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?
The InChIKey is NKAUFZCRCNJSIM-QOIUHGAOSA-N. The full InChI is InChI=1S/C52H59F2N6O10PS/c1-50(2,3)33-16-19-35(20-17-33)58(27-24-42(61)55-25-9-7-8-12-31-13-10-14-36-37(31)30-60(47(36)65)38-21-23-43(62)56-45(38)63)48(66)39-15-11-26-59(39)49(67)44(51(4,5)6)57-46(64)41-29-32-28-34(18-22-40(32)72-41)52(53,54)71(68,69)70/h10,13-14,16-20,22,28-29,38-39,44H,7,9,11,15,21,23-27,30H2,1-6H3,(H,55,61)(H,57,64)(H,56,62,63)(H2,68,69,70)/t38?,39-,44+/m0/s1.
What are the key properties of [[2-[[(2S)-1-[(2S)-2-[(4-tert-butylphenyl)-[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?
[[2-[[(2S)-1-[(2S)-2-[(4-tert-butylphenyl)-[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 has a molecular weight of 1029.11 g/mol, XLogP of 6.69, 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-[(4-tert-butylphenyl)-[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 is sourced from PubChem (CID 169067583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).