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]cyclohexyl]-3-[(3-methyl-1,2-thiazolidin-5-yl)amino]piperazine-2-carboxamide

C42H66N10O6S — CID 162453422

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]cyclohexyl]-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]cyclohexyl]-3-[(3-methyl-1,2-thiazolidin-5-yl)amino]piperazine-2-carboxamide (PubChem CID 162453422) has the molecular formula C42H66N10O6S and a molecular weight of 839.12 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]cyclohexyl]-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]cyclohexyl]-3-[(3-methyl-1,2-thiazolidin-5-yl)amino]piperazine-2-carboxamide
• PubChem CID: 162453422
• Molecular Formula: C42H66N10O6S
• Molecular Weight: 839.12 g/mol
• Exact Mass: 838.49
• 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]cyclohexyl]-3-[(3-methyl-1,2-thiazolidin-5-yl)amino]piperazine-2-carboxamide
• SMILES: CC1CC(NC2NC(C3CCC[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/C42H66N10O6S/c1-24-19-34(59-48-24)47-37-35(36(43)54)44-22-31(45-37)26-3-2-4-28(20-26)51-18-13-42(41(51)58)11-16-49(17-12-42)23-25-9-14-50(15-10-25)27-5-6-29-30(21-27)40(57)52(39(29)56)32-7-8-33(53)46-38(32)55/h24-32,34-35,37,44-45,47-48H,2-23H2,1H3,(H2,43,54)(H,46,53,55)/t24?,26?,27?,28-,29?,30?,31?,32+,34?,35?,37?/m1/s1
• InChIKey: RMNYHGSLRKQRSA-AUJIAWRWSA-N
• XLogP: 0.22
• TPSA: 201.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	839.12
LogP ≤ 5	0.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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]cyclohexyl]-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]cyclohexyl]-3-[(3-methyl-1,2-thiazolidin-5-yl)amino]piperazine-2-carboxamide (CID 162453422) 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]cyclohexyl]-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]cyclohexyl]-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]cyclohexyl]-3-[(3-methyl-1,2-thiazolidin-5-yl)amino]piperazine-2-carboxamide is CC1CC(NC2NC(C3CCC[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]cyclohexyl]-3-[(3-methyl-1,2-thiazolidin-5-yl)amino]piperazine-2-carboxamide?

The InChIKey is RMNYHGSLRKQRSA-AUJIAWRWSA-N. The full InChI is InChI=1S/C42H66N10O6S/c1-24-19-34(59-48-24)47-37-35(36(43)54)44-22-31(45-37)26-3-2-4-28(20-26)51-18-13-42(41(51)58)11-16-49(17-12-42)23-25-9-14-50(15-10-25)27-5-6-29-30(21-27)40(57)52(39(29)56)32-7-8-33(53)46-38(32)55/h24-32,34-35,37,44-45,47-48H,2-23H2,1H3,(H2,43,54)(H,46,53,55)/t24?,26?,27?,28-,29?,30?,31?,32+,34?,35?,37?/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]cyclohexyl]-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]cyclohexyl]-3-[(3-methyl-1,2-thiazolidin-5-yl)amino]piperazine-2-carboxamide has a molecular weight of 839.12 g/mol, XLogP of 0.22, 9 rotatable bonds, 6 hydrogen bond donors, and 13 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]cyclohexyl]-3-[(3-methyl-1,2-thiazolidin-5-yl)amino]piperazine-2-carboxamide is sourced from PubChem (CID 162453422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).