5-[(3R)-3-[[1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]amino]piperidin-1-yl]-3-[(3-methyl-1,2-thiazolidin-5-yl)amino]piperazine-2-carboxamide

C39H63N11O6S — CID 162453427

About 5-[(3R)-3-[[1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]amino]piperidin-1-yl]-3-[(3-methyl-1,2-thiazolidin-5-yl)amino]piperazine-2-carboxamide

5-[(3R)-3-[[1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]amino]piperidin-1-yl]-3-[(3-methyl-1,2-thiazolidin-5-yl)amino]piperazine-2-carboxamide (PubChem CID 162453427) has the molecular formula C39H63N11O6S and a molecular weight of 814.07 g/mol. Its IUPAC name is 5-[(3R)-3-[[1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]amino]piperidin-1-yl]-3-[(3-methyl-1,2-thiazolidin-5-yl)amino]piperazine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(3R)-3-[[1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]amino]piperidin-1-yl]-3-[(3-methyl-1,2-thiazolidin-5-yl)amino]piperazine-2-carboxamide
• PubChem CID: 162453427
• Molecular Formula: C39H63N11O6S
• Molecular Weight: 814.07 g/mol
• Exact Mass: 813.47
• IUPAC Name: 5-[(3R)-3-[[1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]amino]piperidin-1-yl]-3-[(3-methyl-1,2-thiazolidin-5-yl)amino]piperazine-2-carboxamide
• SMILES: CC1CC(NC2NC(N3CCC[C@@H](NC(=O)C4CCN(CC5CCN(C6CCC7C(=O)N([C@H]8CCC(=O)NC8=O)C(=O)C7C6)CC5)CC4)C3)CNC2C(N)=O)SN1
• InChI: InChI=1S/C39H63N11O6S/c1-22-17-32(57-46-22)45-35-33(34(40)52)41-19-30(43-35)49-12-2-3-25(21-49)42-36(53)24-10-13-47(14-11-24)20-23-8-15-48(16-9-23)26-4-5-27-28(18-26)39(56)50(38(27)55)29-6-7-31(51)44-37(29)54/h22-30,32-33,35,41,43,45-46H,2-21H2,1H3,(H2,40,52)(H,42,53)(H,44,51,54)/t22?,25-,26?,27?,28?,29+,30?,32?,33?,35?/m1/s1
• InChIKey: NURKVUXSYWPXLX-VQDAVZQPSA-N
• XLogP: -1.41
• TPSA: 213.58 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	814.07
LogP ≤ 5	-1.41
H-Bond Donors ≤ 5	7
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-[[1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]amino]piperidin-1-yl]-3-[(3-methyl-1,2-thiazolidin-5-yl)amino]piperazine-2-carboxamide?

The IUPAC name of 5-[(3R)-3-[[1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]amino]piperidin-1-yl]-3-[(3-methyl-1,2-thiazolidin-5-yl)amino]piperazine-2-carboxamide (CID 162453427) is 5-[(3R)-3-[[1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]amino]piperidin-1-yl]-3-[(3-methyl-1,2-thiazolidin-5-yl)amino]piperazine-2-carboxamide.

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

The canonical SMILES for 5-[(3R)-3-[[1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]amino]piperidin-1-yl]-3-[(3-methyl-1,2-thiazolidin-5-yl)amino]piperazine-2-carboxamide is CC1CC(NC2NC(N3CCC[C@@H](NC(=O)C4CCN(CC5CCN(C6CCC7C(=O)N([C@H]8CCC(=O)NC8=O)C(=O)C7C6)CC5)CC4)C3)CNC2C(N)=O)SN1.

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

The InChIKey is NURKVUXSYWPXLX-VQDAVZQPSA-N. The full InChI is InChI=1S/C39H63N11O6S/c1-22-17-32(57-46-22)45-35-33(34(40)52)41-19-30(43-35)49-12-2-3-25(21-49)42-36(53)24-10-13-47(14-11-24)20-23-8-15-48(16-9-23)26-4-5-27-28(18-26)39(56)50(38(27)55)29-6-7-31(51)44-37(29)54/h22-30,32-33,35,41,43,45-46H,2-21H2,1H3,(H2,40,52)(H,42,53)(H,44,51,54)/t22?,25-,26?,27?,28?,29+,30?,32?,33?,35?/m1/s1.

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

5-[(3R)-3-[[1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]amino]piperidin-1-yl]-3-[(3-methyl-1,2-thiazolidin-5-yl)amino]piperazine-2-carboxamide has a molecular weight of 814.07 g/mol, XLogP of -1.41, 10 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R)-3-[[1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]amino]piperidin-1-yl]-3-[(3-methyl-1,2-thiazolidin-5-yl)amino]piperazine-2-carboxamide is sourced from PubChem (CID 162453427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).