N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-4-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]-4-oxobutoxy]-1-oxobutan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide

C44H69N9O10S2 — CID 169316808

IUPACN-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-4-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]-4-oxobutoxy]-1-oxobutan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)N[C@@H](CCOCCCC(=O)N2CCN(CC3CN(C4CCC5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5C4)C3)CC2)C(=O)NC2NC(C3CCCCC3)CS2)C1
InChIInChI=1S/C44H69N9O10S2/c1-65(61,62)52-15-13-30(26-52)39(56)45-34(40(57)48-44-46-35(27-64-44)29-6-3-2-4-7-29)14-21-63-20-5-8-38(55)50-18-16-49(17-19-50)23-28-24-51(25-28)31-9-10-32-33(22-31)43(60)53(42(32)59)36-11-12-37(54)47-41(36)58/h28-36,44,46H,2-27H2,1H3,(H,45,56)(H,48,57)(H,47,54,58)/t30?,31?,32?,33?,34-,35?,36?,44?/m0/s1
InChIKeySLYNMUIECXYZCN-GBEHJXBWSA-N
MW948.22 g/mol
LogP-0.34
Rot. Bonds17

About N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-4-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]-4-oxobutoxy]-1-oxobutan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide

N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-4-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]-4-oxobutoxy]-1-oxobutan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide (PubChem CID 169316808) has the molecular formula C44H69N9O10S2 and a molecular weight of 948.22 g/mol. Its IUPAC name is N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-4-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]-4-oxobutoxy]-1-oxobutan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-4-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]-4-oxobutoxy]-1-oxobutan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide
PubChem CID169316808
Molecular FormulaC44H69N9O10S2
Molecular Weight948.22 g/mol
Exact Mass947.46
IUPAC NameN-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-4-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]-4-oxobutoxy]-1-oxobutan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)N[C@@H](CCOCCCC(=O)N2CCN(CC3CN(C4CCC5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5C4)C3)CC2)C(=O)NC2NC(C3CCCCC3)CS2)C1
InChIInChI=1S/C44H69N9O10S2/c1-65(61,62)52-15-13-30(26-52)39(56)45-34(40(57)48-44-46-35(27-64-44)29-6-3-2-4-7-29)14-21-63-20-5-8-38(55)50-18-16-49(17-19-50)23-28-24-51(25-28)31-9-10-32-33(22-31)43(60)53(42(32)59)36-11-12-37(54)47-41(36)58/h28-36,44,46H,2-27H2,1H3,(H,45,56)(H,48,57)(H,47,54,58)/t30?,31?,32?,33?,34-,35?,36?,44?/m0/s1
InChIKeySLYNMUIECXYZCN-GBEHJXBWSA-N
XLogP-0.34
TPSA227.18 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500948.22
LogP ≤ 5-0.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-4-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]-4-oxobutoxy]-1-oxobutan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-4-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]-4-oxobutoxy]-1-oxobutan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide?
The IUPAC name of N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-4-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]-4-oxobutoxy]-1-oxobutan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide (CID 169316808) is N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-4-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]-4-oxobutoxy]-1-oxobutan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-4-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]-4-oxobutoxy]-1-oxobutan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-4-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]-4-oxobutoxy]-1-oxobutan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide is CS(=O)(=O)N1CCC(C(=O)N[C@@H](CCOCCCC(=O)N2CCN(CC3CN(C4CCC5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5C4)C3)CC2)C(=O)NC2NC(C3CCCCC3)CS2)C1.
What is the InChIKey of N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-4-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]-4-oxobutoxy]-1-oxobutan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide?
The InChIKey is SLYNMUIECXYZCN-GBEHJXBWSA-N. The full InChI is InChI=1S/C44H69N9O10S2/c1-65(61,62)52-15-13-30(26-52)39(56)45-34(40(57)48-44-46-35(27-64-44)29-6-3-2-4-7-29)14-21-63-20-5-8-38(55)50-18-16-49(17-19-50)23-28-24-51(25-28)31-9-10-32-33(22-31)43(60)53(42(32)59)36-11-12-37(54)47-41(36)58/h28-36,44,46H,2-27H2,1H3,(H,45,56)(H,48,57)(H,47,54,58)/t30?,31?,32?,33?,34-,35?,36?,44?/m0/s1.
What are the key properties of N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-4-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]-4-oxobutoxy]-1-oxobutan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide?
N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-4-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]-4-oxobutoxy]-1-oxobutan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide has a molecular weight of 948.22 g/mol, XLogP of -0.34, 17 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-4-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]-4-oxobutoxy]-1-oxobutan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide is sourced from PubChem (CID 169316808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).