[(1R,3S)-3-[3-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]benzoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate

C36H40N8O7 — CID 170612585

About [(1R,3S)-3-[3-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]benzoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate

[(1R,3S)-3-[3-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]benzoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate (PubChem CID 170612585) has the molecular formula C36H40N8O7 and a molecular weight of 696.77 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]benzoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate.

Molecular Properties

• Compound Name: [(1R,3S)-3-[3-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]benzoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
• PubChem CID: 170612585
• Molecular Formula: C36H40N8O7
• Molecular Weight: 696.77 g/mol
• Exact Mass: 696.30
• IUPAC Name: [(1R,3S)-3-[3-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-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(N4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)n[nH]2)C1
• InChI: InChI=1S/C36H40N8O7/c1-20(2)37-36(50)51-25-9-5-22(17-25)28-19-30(41-40-28)38-32(46)21-3-6-23(7-4-21)42-13-15-43(16-14-42)24-8-10-26-27(18-24)35(49)44(34(26)48)29-11-12-31(45)39-33(29)47/h3-4,6-8,10,18-20,22,25,29H,5,9,11-17H2,1-2H3,(H,37,50)(H,39,45,47)(H2,38,40,41,46)/t22-,25+,29?/m0/s1
• InChIKey: UYZCMSYMOZKTKP-ZLIWMMEESA-N
• XLogP: 3.16
• TPSA: 186.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.77
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(1R,3S)-3-[3-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]benzoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate (CID 170612585) is [(1R,3S)-3-[3-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]benzoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate.

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

The canonical SMILES for [(1R,3S)-3-[3-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-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(N4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)n[nH]2)C1.

What is the InChIKey of [(1R,3S)-3-[3-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]benzoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?

The InChIKey is UYZCMSYMOZKTKP-ZLIWMMEESA-N. The full InChI is InChI=1S/C36H40N8O7/c1-20(2)37-36(50)51-25-9-5-22(17-25)28-19-30(41-40-28)38-32(46)21-3-6-23(7-4-21)42-13-15-43(16-14-42)24-8-10-26-27(18-24)35(49)44(34(26)48)29-11-12-31(45)39-33(29)47/h3-4,6-8,10,18-20,22,25,29H,5,9,11-17H2,1-2H3,(H,37,50)(H,39,45,47)(H2,38,40,41,46)/t22-,25+,29?/m0/s1.

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

[(1R,3S)-3-[3-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]benzoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate has a molecular weight of 696.77 g/mol, XLogP of 3.16, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S)-3-[3-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]benzoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate is sourced from PubChem (CID 170612585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).