(2S)-2-[[(5S,8S,10aR)-3-[2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylphenyl)methyl]pentanediamide

C48H64N8O8 — CID 167676775

About (2S)-2-[[(5S,8S,10aR)-3-[2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylphenyl)methyl]pentanediamide

(2S)-2-[[(5S,8S,10aR)-3-[2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylphenyl)methyl]pentanediamide (PubChem CID 167676775) has the molecular formula C48H64N8O8 and a molecular weight of 881.09 g/mol. Its IUPAC name is (2S)-2-[[(5S,8S,10aR)-3-[2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylphenyl)methyl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(5S,8S,10aR)-3-[2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylphenyl)methyl]pentanediamide
• PubChem CID: 167676775
• Molecular Formula: C48H64N8O8
• Molecular Weight: 881.09 g/mol
• Exact Mass: 880.48
• IUPAC Name: (2S)-2-[[(5S,8S,10aR)-3-[2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylphenyl)methyl]pentanediamide
• SMILES: CC(C)c1ccc(CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CC[C@@H]3CCN(C(=O)CC4CCC(Cc5ccc6c(c5)n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)C[C@H](C)C(=O)N32)cc1
• InChI: InChI=1S/C48H64N8O8/c1-28(2)34-12-9-32(10-13-34)26-50-44(60)36(15-19-41(49)57)51-45(61)38-17-14-35-21-22-54(27-29(3)47(63)55(35)38)43(59)25-31-7-5-30(6-8-31)23-33-11-16-37-40(24-33)53(4)48(64)56(37)39-18-20-42(58)52-46(39)62/h9-13,16,24,28-31,35-36,38-39H,5-8,14-15,17-23,25-27H2,1-4H3,(H2,49,57)(H,50,60)(H,51,61)(H,52,58,62)/t29-,30?,31?,35+,36-,38-,39?/m0/s1
• InChIKey: UXWYYXMVZCHAKG-FPUFCIRHSA-N
• XLogP: 3.47
• TPSA: 215.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	881.09
LogP ≤ 5	3.47
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 (2S)-2-[[(5S,8S,10aR)-3-[2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylphenyl)methyl]pentanediamide?

The IUPAC name of (2S)-2-[[(5S,8S,10aR)-3-[2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylphenyl)methyl]pentanediamide (CID 167676775) is (2S)-2-[[(5S,8S,10aR)-3-[2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylphenyl)methyl]pentanediamide.

What is the SMILES notation for (2S)-2-[[(5S,8S,10aR)-3-[2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylphenyl)methyl]pentanediamide?

The canonical SMILES for (2S)-2-[[(5S,8S,10aR)-3-[2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylphenyl)methyl]pentanediamide is CC(C)c1ccc(CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CC[C@@H]3CCN(C(=O)CC4CCC(Cc5ccc6c(c5)n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)C[C@H](C)C(=O)N32)cc1.

What is the InChIKey of (2S)-2-[[(5S,8S,10aR)-3-[2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylphenyl)methyl]pentanediamide?

The InChIKey is UXWYYXMVZCHAKG-FPUFCIRHSA-N. The full InChI is InChI=1S/C48H64N8O8/c1-28(2)34-12-9-32(10-13-34)26-50-44(60)36(15-19-41(49)57)51-45(61)38-17-14-35-21-22-54(27-29(3)47(63)55(35)38)43(59)25-31-7-5-30(6-8-31)23-33-11-16-37-40(24-33)53(4)48(64)56(37)39-18-20-42(58)52-46(39)62/h9-13,16,24,28-31,35-36,38-39H,5-8,14-15,17-23,25-27H2,1-4H3,(H2,49,57)(H,50,60)(H,51,61)(H,52,58,62)/t29-,30?,31?,35+,36-,38-,39?/m0/s1.

What are the key properties of (2S)-2-[[(5S,8S,10aR)-3-[2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylphenyl)methyl]pentanediamide?

(2S)-2-[[(5S,8S,10aR)-3-[2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylphenyl)methyl]pentanediamide has a molecular weight of 881.09 g/mol, XLogP of 3.47, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(5S,8S,10aR)-3-[2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylphenyl)methyl]pentanediamide is sourced from PubChem (CID 167676775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).