N-[(2S)-4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxy-7-azaspiro[3.5]nonan-7-yl]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]butan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide

C44H55N7O11S2 — CID 156819984

IUPACN-[(2S)-4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxy-7-azaspiro[3.5]nonan-7-yl]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]butan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)N[C@@H](CCOCCCC(=O)N2CCC3(CC2)CC(Oc2ccc4c(c2)C(=O)N(C2CCC(=O)NC2=O)C4=O)C3)C(=O)NC2NC(c3ccccc3)CS2)C1
InChIInChI=1S/C44H55N7O11S2/c1-64(59,60)50-17-13-28(25-50)38(54)45-33(39(55)48-43-46-34(26-63-43)27-6-3-2-4-7-27)14-21-61-20-5-8-37(53)49-18-15-44(16-19-49)23-30(24-44)62-29-9-10-31-32(22-29)42(58)51(41(31)57)35-11-12-36(52)47-40(35)56/h2-4,6-7,9-10,22,28,30,33-35,43,46H,5,8,11-21,23-26H2,1H3,(H,45,54)(H,48,55)(H,47,52,56)/t28?,33-,34?,35?,43?/m0/s1
InChIKeySARMEBDOECEEEL-UMJVMIDZSA-N
MW922.10 g/mol
LogP1.67
Rot. Bonds16

About N-[(2S)-4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxy-7-azaspiro[3.5]nonan-7-yl]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]butan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide

N-[(2S)-4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxy-7-azaspiro[3.5]nonan-7-yl]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]butan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide (PubChem CID 156819984) has the molecular formula C44H55N7O11S2 and a molecular weight of 922.10 g/mol. Its IUPAC name is N-[(2S)-4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxy-7-azaspiro[3.5]nonan-7-yl]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]butan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxy-7-azaspiro[3.5]nonan-7-yl]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]butan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide
PubChem CID156819984
Molecular FormulaC44H55N7O11S2
Molecular Weight922.10 g/mol
Exact Mass921.34
IUPAC NameN-[(2S)-4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxy-7-azaspiro[3.5]nonan-7-yl]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]butan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)N[C@@H](CCOCCCC(=O)N2CCC3(CC2)CC(Oc2ccc4c(c2)C(=O)N(C2CCC(=O)NC2=O)C4=O)C3)C(=O)NC2NC(c3ccccc3)CS2)C1
InChIInChI=1S/C44H55N7O11S2/c1-64(59,60)50-17-13-28(25-50)38(54)45-33(39(55)48-43-46-34(26-63-43)27-6-3-2-4-7-27)14-21-61-20-5-8-37(53)49-18-15-44(16-19-49)23-30(24-44)62-29-9-10-31-32(22-29)42(58)51(41(31)57)35-11-12-36(52)47-40(35)56/h2-4,6-7,9-10,22,28,30,33-35,43,46H,5,8,11-21,23-26H2,1H3,(H,45,54)(H,48,55)(H,47,52,56)/t28?,33-,34?,35?,43?/m0/s1
InChIKeySARMEBDOECEEEL-UMJVMIDZSA-N
XLogP1.67
TPSA229.93 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.10
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxy-7-azaspiro[3.5]nonan-7-yl]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]butan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide?
The IUPAC name of N-[(2S)-4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxy-7-azaspiro[3.5]nonan-7-yl]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]butan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide (CID 156819984) is N-[(2S)-4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxy-7-azaspiro[3.5]nonan-7-yl]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]butan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(2S)-4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxy-7-azaspiro[3.5]nonan-7-yl]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]butan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[(2S)-4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxy-7-azaspiro[3.5]nonan-7-yl]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]butan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide is CS(=O)(=O)N1CCC(C(=O)N[C@@H](CCOCCCC(=O)N2CCC3(CC2)CC(Oc2ccc4c(c2)C(=O)N(C2CCC(=O)NC2=O)C4=O)C3)C(=O)NC2NC(c3ccccc3)CS2)C1.
What is the InChIKey of N-[(2S)-4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxy-7-azaspiro[3.5]nonan-7-yl]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]butan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide?
The InChIKey is SARMEBDOECEEEL-UMJVMIDZSA-N. The full InChI is InChI=1S/C44H55N7O11S2/c1-64(59,60)50-17-13-28(25-50)38(54)45-33(39(55)48-43-46-34(26-63-43)27-6-3-2-4-7-27)14-21-61-20-5-8-37(53)49-18-15-44(16-19-49)23-30(24-44)62-29-9-10-31-32(22-29)42(58)51(41(31)57)35-11-12-36(52)47-40(35)56/h2-4,6-7,9-10,22,28,30,33-35,43,46H,5,8,11-21,23-26H2,1H3,(H,45,54)(H,48,55)(H,47,52,56)/t28?,33-,34?,35?,43?/m0/s1.
What are the key properties of N-[(2S)-4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxy-7-azaspiro[3.5]nonan-7-yl]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]butan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide?
N-[(2S)-4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxy-7-azaspiro[3.5]nonan-7-yl]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]butan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide has a molecular weight of 922.10 g/mol, XLogP of 1.67, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxy-7-azaspiro[3.5]nonan-7-yl]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]butan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide is sourced from PubChem (CID 156819984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).