[(1R,3S)-3-[1-tert-butyl-3-[[1-[4-[[[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazole-4-carbonyl]amino]pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate

C47H67N11O6 — CID 170982940

About [(1R,3S)-3-[1-tert-butyl-3-[[1-[4-[[[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazole-4-carbonyl]amino]pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate

[(1R,3S)-3-[1-tert-butyl-3-[[1-[4-[[[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazole-4-carbonyl]amino]pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate (PubChem CID 170982940) has the molecular formula C47H67N11O6 and a molecular weight of 882.12 g/mol. Its IUPAC name is [(1R,3S)-3-[1-tert-butyl-3-[[1-[4-[[[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazole-4-carbonyl]amino]pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate.

Molecular Properties

• Compound Name: [(1R,3S)-3-[1-tert-butyl-3-[[1-[4-[[[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazole-4-carbonyl]amino]pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
• PubChem CID: 170982940
• Molecular Formula: C47H67N11O6
• Molecular Weight: 882.12 g/mol
• Exact Mass: 881.53
• IUPAC Name: [(1R,3S)-3-[1-tert-butyl-3-[[1-[4-[[[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazole-4-carbonyl]amino]pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
• SMILES: CC(C)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)c3cnn(C4CCC(CN(C)C5CCN(Cc6cccc7c6n(C)c(=O)n7C6CCC(=O)NC6=O)CC5)CC4)c3)nn2C(C)(C)C)C1
• InChI: InChI=1S/C47H67N11O6/c1-29(2)49-45(62)64-36-16-13-31(23-36)39-24-40(52-58(39)47(3,4)5)50-43(60)33-25-48-56(28-33)35-14-11-30(12-15-35)26-53(6)34-19-21-55(22-20-34)27-32-9-8-10-37-42(32)54(7)46(63)57(37)38-17-18-41(59)51-44(38)61/h8-10,24-25,28-31,34-36,38H,11-23,26-27H2,1-7H3,(H,49,62)(H,50,52,60)(H,51,59,61)/t30?,31-,35?,36+,38?/m0/s1
• InChIKey: STAJQQRKLMOAFZ-HRBWDLIBSA-N
• XLogP: 5.82
• TPSA: 182.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.12
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[1-tert-butyl-3-[[1-[4-[[[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazole-4-carbonyl]amino]pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?

The IUPAC name of [(1R,3S)-3-[1-tert-butyl-3-[[1-[4-[[[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazole-4-carbonyl]amino]pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate (CID 170982940) is [(1R,3S)-3-[1-tert-butyl-3-[[1-[4-[[[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazole-4-carbonyl]amino]pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate.

What is the SMILES notation for [(1R,3S)-3-[1-tert-butyl-3-[[1-[4-[[[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazole-4-carbonyl]amino]pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?

The canonical SMILES for [(1R,3S)-3-[1-tert-butyl-3-[[1-[4-[[[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazole-4-carbonyl]amino]pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate is CC(C)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)c3cnn(C4CCC(CN(C)C5CCN(Cc6cccc7c6n(C)c(=O)n7C6CCC(=O)NC6=O)CC5)CC4)c3)nn2C(C)(C)C)C1.

What is the InChIKey of [(1R,3S)-3-[1-tert-butyl-3-[[1-[4-[[[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazole-4-carbonyl]amino]pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?

The InChIKey is STAJQQRKLMOAFZ-HRBWDLIBSA-N. The full InChI is InChI=1S/C47H67N11O6/c1-29(2)49-45(62)64-36-16-13-31(23-36)39-24-40(52-58(39)47(3,4)5)50-43(60)33-25-48-56(28-33)35-14-11-30(12-15-35)26-53(6)34-19-21-55(22-20-34)27-32-9-8-10-37-42(32)54(7)46(63)57(37)38-17-18-41(59)51-44(38)61/h8-10,24-25,28-31,34-36,38H,11-23,26-27H2,1-7H3,(H,49,62)(H,50,52,60)(H,51,59,61)/t30?,31-,35?,36+,38?/m0/s1.

What are the key properties of [(1R,3S)-3-[1-tert-butyl-3-[[1-[4-[[[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazole-4-carbonyl]amino]pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?

[(1R,3S)-3-[1-tert-butyl-3-[[1-[4-[[[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazole-4-carbonyl]amino]pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate has a molecular weight of 882.12 g/mol, XLogP of 5.82, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S)-3-[1-tert-butyl-3-[[1-[4-[[[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazole-4-carbonyl]amino]pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate is sourced from PubChem (CID 170982940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).