5-[(3R)-3-[8-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]piperidin-1-yl]-3-[(3-methyl-1,2-thiazolidin-5-yl)amino]piperazine-2-carboxamide

C41H65N11O6S — CID 168851422

About 5-[(3R)-3-[8-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]piperidin-1-yl]-3-[(3-methyl-1,2-thiazolidin-5-yl)amino]piperazine-2-carboxamide

5-[(3R)-3-[8-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]piperidin-1-yl]-3-[(3-methyl-1,2-thiazolidin-5-yl)amino]piperazine-2-carboxamide (PubChem CID 168851422) has the molecular formula C41H65N11O6S and a molecular weight of 840.11 g/mol. Its IUPAC name is 5-[(3R)-3-[8-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]piperidin-1-yl]-3-[(3-methyl-1,2-thiazolidin-5-yl)amino]piperazine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(3R)-3-[8-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]piperidin-1-yl]-3-[(3-methyl-1,2-thiazolidin-5-yl)amino]piperazine-2-carboxamide
• PubChem CID: 168851422
• Molecular Formula: C41H65N11O6S
• Molecular Weight: 840.11 g/mol
• Exact Mass: 839.48
• IUPAC Name: 5-[(3R)-3-[8-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]piperidin-1-yl]-3-[(3-methyl-1,2-thiazolidin-5-yl)amino]piperazine-2-carboxamide
• SMILES: CC1CC(NC2NC(N3CCC[C@@H](N4CCC5(CCN(CC6CCN(C7CCC8C(=O)N([C@H]9CCC(=O)NC9=O)C(=O)C8C7)CC6)CC5)C4=O)C3)CNC2C(N)=O)SN1
• InChI: InChI=1S/C41H65N11O6S/c1-24-19-33(59-47-24)46-36-34(35(42)54)43-21-31(44-36)50-13-2-3-27(23-50)51-18-12-41(40(51)58)10-16-48(17-11-41)22-25-8-14-49(15-9-25)26-4-5-28-29(20-26)39(57)52(38(28)56)30-6-7-32(53)45-37(30)55/h24-31,33-34,36,43-44,46-47H,2-23H2,1H3,(H2,42,54)(H,45,53,55)/t24?,26?,27-,28?,29?,30+,31?,33?,34?,36?/m1/s1
• InChIKey: LBUPZZBWYFUGTA-CLYPUZBWSA-N
• XLogP: -0.92
• TPSA: 204.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.11
LogP ≤ 5	-0.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-[8-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]piperidin-1-yl]-3-[(3-methyl-1,2-thiazolidin-5-yl)amino]piperazine-2-carboxamide?

The IUPAC name of 5-[(3R)-3-[8-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]piperidin-1-yl]-3-[(3-methyl-1,2-thiazolidin-5-yl)amino]piperazine-2-carboxamide (CID 168851422) is 5-[(3R)-3-[8-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]piperidin-1-yl]-3-[(3-methyl-1,2-thiazolidin-5-yl)amino]piperazine-2-carboxamide.

What is the SMILES notation for 5-[(3R)-3-[8-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]piperidin-1-yl]-3-[(3-methyl-1,2-thiazolidin-5-yl)amino]piperazine-2-carboxamide?

The canonical SMILES for 5-[(3R)-3-[8-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]piperidin-1-yl]-3-[(3-methyl-1,2-thiazolidin-5-yl)amino]piperazine-2-carboxamide is CC1CC(NC2NC(N3CCC[C@@H](N4CCC5(CCN(CC6CCN(C7CCC8C(=O)N([C@H]9CCC(=O)NC9=O)C(=O)C8C7)CC6)CC5)C4=O)C3)CNC2C(N)=O)SN1.

What is the InChIKey of 5-[(3R)-3-[8-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]piperidin-1-yl]-3-[(3-methyl-1,2-thiazolidin-5-yl)amino]piperazine-2-carboxamide?

The InChIKey is LBUPZZBWYFUGTA-CLYPUZBWSA-N. The full InChI is InChI=1S/C41H65N11O6S/c1-24-19-33(59-47-24)46-36-34(35(42)54)43-21-31(44-36)50-13-2-3-27(23-50)51-18-12-41(40(51)58)10-16-48(17-11-41)22-25-8-14-49(15-9-25)26-4-5-28-29(20-26)39(57)52(38(28)56)30-6-7-32(53)45-37(30)55/h24-31,33-34,36,43-44,46-47H,2-23H2,1H3,(H2,42,54)(H,45,53,55)/t24?,26?,27-,28?,29?,30+,31?,33?,34?,36?/m1/s1.

What are the key properties of 5-[(3R)-3-[8-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]piperidin-1-yl]-3-[(3-methyl-1,2-thiazolidin-5-yl)amino]piperazine-2-carboxamide?

5-[(3R)-3-[8-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]piperidin-1-yl]-3-[(3-methyl-1,2-thiazolidin-5-yl)amino]piperazine-2-carboxamide has a molecular weight of 840.11 g/mol, XLogP of -0.92, 9 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R)-3-[8-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]piperidin-1-yl]-3-[(3-methyl-1,2-thiazolidin-5-yl)amino]piperazine-2-carboxamide is sourced from PubChem (CID 168851422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).