[(1S,3R)-3-[3-[[4-[(3aS)-2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]benzoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate

C44H53N9O7 — CID 170612558

About [(1S,3R)-3-[3-[[4-[(3aS)-2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]benzoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate

[(1S,3R)-3-[3-[[4-[(3aS)-2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]benzoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate (PubChem CID 170612558) has the molecular formula C44H53N9O7 and a molecular weight of 819.96 g/mol. Its IUPAC name is [(1S,3R)-3-[3-[[4-[(3aS)-2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]benzoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate.

Molecular Properties

• Compound Name: [(1S,3R)-3-[3-[[4-[(3aS)-2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]benzoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
• PubChem CID: 170612558
• Molecular Formula: C44H53N9O7
• Molecular Weight: 819.96 g/mol
• Exact Mass: 819.41
• IUPAC Name: [(1S,3R)-3-[3-[[4-[(3aS)-2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]benzoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
• SMILES: CC(C)NC(=O)O[C@H]1CC[C@@H](c2cc(NC(=O)c3ccc(N4CC5CN(CC6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)C[C@H]5C4)cc3)n[nH]2)C1
• InChI: InChI=1S/C44H53N9O7/c1-25(2)45-44(59)60-33-9-5-28(17-33)36-19-38(49-48-36)46-40(55)27-3-6-31(7-4-27)52-23-29-21-50(22-30(29)24-52)20-26-13-15-51(16-14-26)32-8-10-34-35(18-32)43(58)53(42(34)57)37-11-12-39(54)47-41(37)56/h3-4,6-8,10,18-19,25-26,28-30,33,37H,5,9,11-17,20-24H2,1-2H3,(H,45,59)(H,47,54,56)(H2,46,48,49,55)/t28-,29+,30?,33+,37?/m1/s1
• InChIKey: BSYSGIBCLKAGBQ-RTCRRXFDSA-N
• XLogP: 4.12
• TPSA: 189.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.96
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[3-[[4-[(3aS)-2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]benzoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?

The IUPAC name of [(1S,3R)-3-[3-[[4-[(3aS)-2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]benzoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate (CID 170612558) is [(1S,3R)-3-[3-[[4-[(3aS)-2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]benzoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate.

What is the SMILES notation for [(1S,3R)-3-[3-[[4-[(3aS)-2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]benzoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?

The canonical SMILES for [(1S,3R)-3-[3-[[4-[(3aS)-2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]benzoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate is CC(C)NC(=O)O[C@H]1CC[C@@H](c2cc(NC(=O)c3ccc(N4CC5CN(CC6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)C[C@H]5C4)cc3)n[nH]2)C1.

What is the InChIKey of [(1S,3R)-3-[3-[[4-[(3aS)-2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]benzoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?

The InChIKey is BSYSGIBCLKAGBQ-RTCRRXFDSA-N. The full InChI is InChI=1S/C44H53N9O7/c1-25(2)45-44(59)60-33-9-5-28(17-33)36-19-38(49-48-36)46-40(55)27-3-6-31(7-4-27)52-23-29-21-50(22-30(29)24-52)20-26-13-15-51(16-14-26)32-8-10-34-35(18-32)43(58)53(42(34)57)37-11-12-39(54)47-41(37)56/h3-4,6-8,10,18-19,25-26,28-30,33,37H,5,9,11-17,20-24H2,1-2H3,(H,45,59)(H,47,54,56)(H2,46,48,49,55)/t28-,29+,30?,33+,37?/m1/s1.

What are the key properties of [(1S,3R)-3-[3-[[4-[(3aS)-2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]benzoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?

[(1S,3R)-3-[3-[[4-[(3aS)-2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]benzoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate has a molecular weight of 819.96 g/mol, XLogP of 4.12, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R)-3-[3-[[4-[(3aS)-2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]benzoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate is sourced from PubChem (CID 170612558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).