(5S,8S,10aR)-5-amino-N-[2-(benzhydrylamino)-2-oxoethyl]-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide

C45H54N8O7 — CID 170206571

About (5S,8S,10aR)-5-amino-N-[2-(benzhydrylamino)-2-oxoethyl]-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide

(5S,8S,10aR)-5-amino-N-[2-(benzhydrylamino)-2-oxoethyl]-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide (PubChem CID 170206571) has the molecular formula C45H54N8O7 and a molecular weight of 818.98 g/mol. Its IUPAC name is (5S,8S,10aR)-5-amino-N-[2-(benzhydrylamino)-2-oxoethyl]-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide.

Molecular Properties

• Compound Name: (5S,8S,10aR)-5-amino-N-[2-(benzhydrylamino)-2-oxoethyl]-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
• PubChem CID: 170206571
• Molecular Formula: C45H54N8O7
• Molecular Weight: 818.98 g/mol
• Exact Mass: 818.41
• IUPAC Name: (5S,8S,10aR)-5-amino-N-[2-(benzhydrylamino)-2-oxoethyl]-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCCCCC(=O)N3CC[C@H]4CC[C@@H](C(=O)NCC(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](N)C3)cc21
• InChI: InChI=1S/C45H54N8O7/c1-50-37-26-29(18-20-34(37)53(45(50)60)36-22-23-38(54)49-43(36)58)12-6-2-3-11-17-40(56)51-25-24-32-19-21-35(52(32)44(59)33(46)28-51)42(57)47-27-39(55)48-41(30-13-7-4-8-14-30)31-15-9-5-10-16-31/h4-5,7-10,13-16,18,20,26,32-33,35-36,41H,2-3,6,11-12,17,19,21-25,27-28,46H2,1H3,(H,47,57)(H,48,55)(H,49,54,58)/t32-,33+,35+,36?/m1/s1
• InChIKey: PYRIVTKHECRYJQ-OSTVZAMXSA-N
• XLogP: 2.75
• TPSA: 197.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	818.98
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,8S,10aR)-5-amino-N-[2-(benzhydrylamino)-2-oxoethyl]-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide?

The IUPAC name of (5S,8S,10aR)-5-amino-N-[2-(benzhydrylamino)-2-oxoethyl]-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide (CID 170206571) is (5S,8S,10aR)-5-amino-N-[2-(benzhydrylamino)-2-oxoethyl]-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide.

What is the SMILES notation for (5S,8S,10aR)-5-amino-N-[2-(benzhydrylamino)-2-oxoethyl]-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide?

The canonical SMILES for (5S,8S,10aR)-5-amino-N-[2-(benzhydrylamino)-2-oxoethyl]-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCCCCC(=O)N3CC[C@H]4CC[C@@H](C(=O)NCC(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](N)C3)cc21.

What is the InChIKey of (5S,8S,10aR)-5-amino-N-[2-(benzhydrylamino)-2-oxoethyl]-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide?

The InChIKey is PYRIVTKHECRYJQ-OSTVZAMXSA-N. The full InChI is InChI=1S/C45H54N8O7/c1-50-37-26-29(18-20-34(37)53(45(50)60)36-22-23-38(54)49-43(36)58)12-6-2-3-11-17-40(56)51-25-24-32-19-21-35(52(32)44(59)33(46)28-51)42(57)47-27-39(55)48-41(30-13-7-4-8-14-30)31-15-9-5-10-16-31/h4-5,7-10,13-16,18,20,26,32-33,35-36,41H,2-3,6,11-12,17,19,21-25,27-28,46H2,1H3,(H,47,57)(H,48,55)(H,49,54,58)/t32-,33+,35+,36?/m1/s1.

What are the key properties of (5S,8S,10aR)-5-amino-N-[2-(benzhydrylamino)-2-oxoethyl]-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide?

(5S,8S,10aR)-5-amino-N-[2-(benzhydrylamino)-2-oxoethyl]-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide has a molecular weight of 818.98 g/mol, XLogP of 2.75, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8S,10aR)-5-amino-N-[2-(benzhydrylamino)-2-oxoethyl]-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide is sourced from PubChem (CID 170206571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).