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

C47H62F3N9O11S — CID 175845318

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

(2S)-2-[[(5S,8S,10aR)-5-amino-3-[2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]ethyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-methylsulfonylphenyl)methyl]pentanediamide;2,2,2-trifluoroacetic acid (PubChem CID 175845318) has the molecular formula C47H62F3N9O11S and a molecular weight of 1018.13 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]cyclohexyl]ethyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-methylsulfonylphenyl)methyl]pentanediamide;2,2,2-trifluoroacetic acid.

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]cyclohexyl]ethyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-methylsulfonylphenyl)methyl]pentanediamide;2,2,2-trifluoroacetic acid
• PubChem CID: 175845318
• Molecular Formula: C47H62F3N9O11S
• Molecular Weight: 1018.13 g/mol
• Exact Mass: 1017.42
• 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]cyclohexyl]ethyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-methylsulfonylphenyl)methyl]pentanediamide;2,2,2-trifluoroacetic acid
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CC3CCC(CCN4CC[C@H]5CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NCc6ccc(S(C)(=O)=O)cc6)N5C(=O)[C@@H](N)C4)CC3)cc21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C45H61N9O9S.C2HF3O2/c1-51-38-24-30(9-14-35(38)54(45(51)61)37-16-18-40(56)50-43(37)59)23-28-5-3-27(4-6-28)19-21-52-22-20-31-10-15-36(53(31)44(60)33(46)26-52)42(58)49-34(13-17-39(47)55)41(57)48-25-29-7-11-32(12-8-29)64(2,62)63;3-2(4,5)1(6)7/h7-9,11-12,14,24,27-28,31,33-34,36-37H,3-6,10,13,15-23,25-26,46H2,1-2H3,(H2,47,55)(H,48,57)(H,49,58)(H,50,56,59);(H,6,7)/t27?,28?,31-,33+,34+,36+,37?;/m1./s1
• InChIKey: GUAAKFDVVDAUTG-ZGGZKIGPSA-N
• XLogP: 1.55
• TPSA: 295.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1018.13
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	6
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 (2S)-2-[[(5S,8S,10aR)-5-amino-3-[2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]ethyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-methylsulfonylphenyl)methyl]pentanediamide;2,2,2-trifluoroacetic acid?

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]cyclohexyl]ethyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-methylsulfonylphenyl)methyl]pentanediamide;2,2,2-trifluoroacetic acid (CID 175845318) is (2S)-2-[[(5S,8S,10aR)-5-amino-3-[2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]ethyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-methylsulfonylphenyl)methyl]pentanediamide;2,2,2-trifluoroacetic acid.

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]cyclohexyl]ethyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-methylsulfonylphenyl)methyl]pentanediamide;2,2,2-trifluoroacetic acid?

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]cyclohexyl]ethyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-methylsulfonylphenyl)methyl]pentanediamide;2,2,2-trifluoroacetic acid is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CC3CCC(CCN4CC[C@H]5CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NCc6ccc(S(C)(=O)=O)cc6)N5C(=O)[C@@H](N)C4)CC3)cc21.O=C(O)C(F)(F)F.

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]cyclohexyl]ethyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-methylsulfonylphenyl)methyl]pentanediamide;2,2,2-trifluoroacetic acid?

The InChIKey is GUAAKFDVVDAUTG-ZGGZKIGPSA-N. The full InChI is InChI=1S/C45H61N9O9S.C2HF3O2/c1-51-38-24-30(9-14-35(38)54(45(51)61)37-16-18-40(56)50-43(37)59)23-28-5-3-27(4-6-28)19-21-52-22-20-31-10-15-36(53(31)44(60)33(46)26-52)42(58)49-34(13-17-39(47)55)41(57)48-25-29-7-11-32(12-8-29)64(2,62)63;3-2(4,5)1(6)7/h7-9,11-12,14,24,27-28,31,33-34,36-37H,3-6,10,13,15-23,25-26,46H2,1-2H3,(H2,47,55)(H,48,57)(H,49,58)(H,50,56,59);(H,6,7)/t27?,28?,31-,33+,34+,36+,37?;/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]cyclohexyl]ethyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-methylsulfonylphenyl)methyl]pentanediamide;2,2,2-trifluoroacetic acid?

(2S)-2-[[(5S,8S,10aR)-5-amino-3-[2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]ethyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-methylsulfonylphenyl)methyl]pentanediamide;2,2,2-trifluoroacetic acid has a molecular weight of 1018.13 g/mol, XLogP of 1.55, 15 rotatable bonds, 6 hydrogen bond donors, and 14 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]cyclohexyl]ethyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-methylsulfonylphenyl)methyl]pentanediamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175845318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).