(2S)-2-[[(5S,8S,10aR)-5-amino-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]heptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide;2,2,2-trifluoroacetic acid

C50H60F3N9O10 — CID 175840601

About (2S)-2-[[(5S,8S,10aR)-5-amino-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]heptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide;2,2,2-trifluoroacetic acid

(2S)-2-[[(5S,8S,10aR)-5-amino-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]heptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide;2,2,2-trifluoroacetic acid (PubChem CID 175840601) has the molecular formula C50H60F3N9O10 and a molecular weight of 1004.08 g/mol. Its IUPAC name is (2S)-2-[[(5S,8S,10aR)-5-amino-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]heptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(5S,8S,10aR)-5-amino-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]heptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide;2,2,2-trifluoroacetic acid
• PubChem CID: 175840601
• Molecular Formula: C50H60F3N9O10
• Molecular Weight: 1004.08 g/mol
• Exact Mass: 1003.44
• IUPAC Name: (2S)-2-[[(5S,8S,10aR)-5-amino-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]heptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide;2,2,2-trifluoroacetic acid
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCCCCC(=O)N3CC[C@H]4CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](N)C3)c21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C48H59N9O8.C2HF3O2/c1-54-43-32(18-12-19-36(43)57(48(54)65)38-24-26-40(59)52-46(38)63)17-6-2-3-11-20-41(60)55-28-27-33-21-23-37(56(33)47(64)34(49)29-55)45(62)51-35(22-25-39(50)58)44(61)53-42(30-13-7-4-8-14-30)31-15-9-5-10-16-31;3-2(4,5)1(6)7/h4-5,7-10,12-16,18-19,33-35,37-38,42H,2-3,6,11,17,20-29,49H2,1H3,(H2,50,58)(H,51,62)(H,53,61)(H,52,59,63);(H,6,7)/t33-,34+,35+,37+,38?;/m1./s1
• InChIKey: CIJCVERPHYKRIP-NLCSVOSWSA-N
• XLogP: 3.02
• TPSA: 278.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1004.08
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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 (2S)-2-[[(5S,8S,10aR)-5-amino-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]heptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-2-[[(5S,8S,10aR)-5-amino-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]heptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide;2,2,2-trifluoroacetic acid (CID 175840601) is (2S)-2-[[(5S,8S,10aR)-5-amino-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]heptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for (2S)-2-[[(5S,8S,10aR)-5-amino-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]heptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide;2,2,2-trifluoroacetic acid is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCCCCC(=O)N3CC[C@H]4CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](N)C3)c21.O=C(O)C(F)(F)F.

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

The InChIKey is CIJCVERPHYKRIP-NLCSVOSWSA-N. The full InChI is InChI=1S/C48H59N9O8.C2HF3O2/c1-54-43-32(18-12-19-36(43)57(48(54)65)38-24-26-40(59)52-46(38)63)17-6-2-3-11-20-41(60)55-28-27-33-21-23-37(56(33)47(64)34(49)29-55)45(62)51-35(22-25-39(50)58)44(61)53-42(30-13-7-4-8-14-30)31-15-9-5-10-16-31;3-2(4,5)1(6)7/h4-5,7-10,12-16,18-19,33-35,37-38,42H,2-3,6,11,17,20-29,49H2,1H3,(H2,50,58)(H,51,62)(H,53,61)(H,52,59,63);(H,6,7)/t33-,34+,35+,37+,38?;/m1./s1.

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

(2S)-2-[[(5S,8S,10aR)-5-amino-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]heptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide;2,2,2-trifluoroacetic acid has a molecular weight of 1004.08 g/mol, XLogP of 3.02, 17 rotatable bonds, 6 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-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]heptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175840601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).