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

C49H60N10O8 — CID 155189842

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

(2S)-2-[[(5S,8S,10aR)-5-amino-3-[2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperidin-1-yl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide (PubChem CID 155189842) has the molecular formula C49H60N10O8 and a molecular weight of 917.08 g/mol. Its IUPAC name is (2S)-2-[[(5S,8S,10aR)-5-amino-3-[2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperidin-1-yl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(5S,8S,10aR)-5-amino-3-[2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperidin-1-yl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide
• PubChem CID: 155189842
• Molecular Formula: C49H60N10O8
• Molecular Weight: 917.08 g/mol
• Exact Mass: 916.46
• IUPAC Name: (2S)-2-[[(5S,8S,10aR)-5-amino-3-[2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperidin-1-yl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CC3CCN(CC(=O)N4CC[C@H]5CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c6ccccc6)c6ccccc6)N5C(=O)[C@@H](N)C4)CC3)cc21
• InChI: InChI=1S/C49H60N10O8/c1-55-40-27-31(12-15-37(40)59(49(55)67)39-17-19-42(61)53-47(39)65)26-30-20-23-56(24-21-30)29-43(62)57-25-22-34-13-16-38(58(34)48(66)35(50)28-57)46(64)52-36(14-18-41(51)60)45(63)54-44(32-8-4-2-5-9-32)33-10-6-3-7-11-33/h2-12,15,27,30,34-36,38-39,44H,13-14,16-26,28-29,50H2,1H3,(H2,51,60)(H,52,64)(H,54,63)(H,53,61,65)/t34-,35+,36+,38+,39?/m1/s1
• InChIKey: OZAYVQSSFRAHKH-TWQMJAESSA-N
• XLogP: 1.15
• TPSA: 244.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.08
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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)-5-amino-3-[2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperidin-1-yl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide?

The IUPAC name of (2S)-2-[[(5S,8S,10aR)-5-amino-3-[2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperidin-1-yl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide (CID 155189842) is (2S)-2-[[(5S,8S,10aR)-5-amino-3-[2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperidin-1-yl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide.

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

The canonical SMILES for (2S)-2-[[(5S,8S,10aR)-5-amino-3-[2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperidin-1-yl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CC3CCN(CC(=O)N4CC[C@H]5CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c6ccccc6)c6ccccc6)N5C(=O)[C@@H](N)C4)CC3)cc21.

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

The InChIKey is OZAYVQSSFRAHKH-TWQMJAESSA-N. The full InChI is InChI=1S/C49H60N10O8/c1-55-40-27-31(12-15-37(40)59(49(55)67)39-17-19-42(61)53-47(39)65)26-30-20-23-56(24-21-30)29-43(62)57-25-22-34-13-16-38(58(34)48(66)35(50)28-57)46(64)52-36(14-18-41(51)60)45(63)54-44(32-8-4-2-5-9-32)33-10-6-3-7-11-33/h2-12,15,27,30,34-36,38-39,44H,13-14,16-26,28-29,50H2,1H3,(H2,51,60)(H,52,64)(H,54,63)(H,53,61,65)/t34-,35+,36+,38+,39?/m1/s1.

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

(2S)-2-[[(5S,8S,10aR)-5-amino-3-[2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperidin-1-yl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide has a molecular weight of 917.08 g/mol, XLogP of 1.15, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(5S,8S,10aR)-5-amino-3-[2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperidin-1-yl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide is sourced from PubChem (CID 155189842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).