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

C41H66N8O10S2 — CID 169316794

IUPACN-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-3-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]hexylamino]-4-oxobutoxy]-1-oxopropan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)N[C@@H](COCCCC(=O)NCCCCCCNC2CCC3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3C2)C(=O)NC2NC(C3CCCCC3)CS2)C1
InChIInChI=1S/C41H66N8O10S2/c1-61(57,58)48-20-17-27(23-48)36(52)44-31(37(53)47-41-45-32(25-60-41)26-10-5-4-6-11-26)24-59-21-9-12-34(50)43-19-8-3-2-7-18-42-28-13-14-29-30(22-28)40(56)49(39(29)55)33-15-16-35(51)46-38(33)54/h26-33,41-42,45H,2-25H2,1H3,(H,43,50)(H,44,52)(H,47,53)(H,46,51,54)/t27?,28?,29?,30?,31-,32?,33?,41?/m0/s1
InChIKeyPBAWOSNCLXJPPD-DEVNAEBESA-N
MW895.16 g/mol
LogP0.46
Rot. Bonds21

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

N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-3-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]hexylamino]-4-oxobutoxy]-1-oxopropan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide (PubChem CID 169316794) has the molecular formula C41H66N8O10S2 and a molecular weight of 895.16 g/mol. Its IUPAC name is N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-3-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]hexylamino]-4-oxobutoxy]-1-oxopropan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-3-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]hexylamino]-4-oxobutoxy]-1-oxopropan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide
PubChem CID169316794
Molecular FormulaC41H66N8O10S2
Molecular Weight895.16 g/mol
Exact Mass894.43
IUPAC NameN-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-3-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]hexylamino]-4-oxobutoxy]-1-oxopropan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)N[C@@H](COCCCC(=O)NCCCCCCNC2CCC3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3C2)C(=O)NC2NC(C3CCCCC3)CS2)C1
InChIInChI=1S/C41H66N8O10S2/c1-61(57,58)48-20-17-27(23-48)36(52)44-31(37(53)47-41-45-32(25-60-41)26-10-5-4-6-11-26)24-59-21-9-12-34(50)43-19-8-3-2-7-18-42-28-13-14-29-30(22-28)40(56)49(39(29)55)33-15-16-35(51)46-38(33)54/h26-33,41-42,45H,2-25H2,1H3,(H,43,50)(H,44,52)(H,47,53)(H,46,51,54)/t27?,28?,29?,30?,31-,32?,33?,41?/m0/s1
InChIKeyPBAWOSNCLXJPPD-DEVNAEBESA-N
XLogP0.46
TPSA241.52 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500895.16
LogP ≤ 50.46
H-Bond Donors ≤ 56
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)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-3-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]hexylamino]-4-oxobutoxy]-1-oxopropan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide?
The IUPAC name of N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-3-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]hexylamino]-4-oxobutoxy]-1-oxopropan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide (CID 169316794) is N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-3-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]hexylamino]-4-oxobutoxy]-1-oxopropan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-3-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]hexylamino]-4-oxobutoxy]-1-oxopropan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-3-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]hexylamino]-4-oxobutoxy]-1-oxopropan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide is CS(=O)(=O)N1CCC(C(=O)N[C@@H](COCCCC(=O)NCCCCCCNC2CCC3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3C2)C(=O)NC2NC(C3CCCCC3)CS2)C1.
What is the InChIKey of N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-3-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]hexylamino]-4-oxobutoxy]-1-oxopropan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide?
The InChIKey is PBAWOSNCLXJPPD-DEVNAEBESA-N. The full InChI is InChI=1S/C41H66N8O10S2/c1-61(57,58)48-20-17-27(23-48)36(52)44-31(37(53)47-41-45-32(25-60-41)26-10-5-4-6-11-26)24-59-21-9-12-34(50)43-19-8-3-2-7-18-42-28-13-14-29-30(22-28)40(56)49(39(29)55)33-15-16-35(51)46-38(33)54/h26-33,41-42,45H,2-25H2,1H3,(H,43,50)(H,44,52)(H,47,53)(H,46,51,54)/t27?,28?,29?,30?,31-,32?,33?,41?/m0/s1.
What are the key properties of N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-3-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]hexylamino]-4-oxobutoxy]-1-oxopropan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide?
N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-3-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]hexylamino]-4-oxobutoxy]-1-oxopropan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide has a molecular weight of 895.16 g/mol, XLogP of 0.46, 21 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-3-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]hexylamino]-4-oxobutoxy]-1-oxopropan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide is sourced from PubChem (CID 169316794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).