(2S)-2-[[(5S,8S,10aR)-5-amino-3-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-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

C47H60F3N9O12S — CID 175840508

About (2S)-2-[[(5S,8S,10aR)-5-amino-3-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-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-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-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 175840508) has the molecular formula C47H60F3N9O12S and a molecular weight of 1032.11 g/mol. Its IUPAC name is (2S)-2-[[(5S,8S,10aR)-5-amino-3-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-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-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-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: 175840508
• Molecular Formula: C47H60F3N9O12S
• Molecular Weight: 1032.11 g/mol
• Exact Mass: 1031.40
• IUPAC Name: (2S)-2-[[(5S,8S,10aR)-5-amino-3-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-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(CCC3CCC(C(=O)N4CC[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/C45H59N9O10S.C2HF3O2/c1-51-37-23-27(9-16-34(37)54(45(51)62)36-18-20-39(56)50-42(36)59)4-3-26-5-10-29(11-6-26)43(60)52-22-21-30-12-17-35(53(30)44(61)32(46)25-52)41(58)49-33(15-19-38(47)55)40(57)48-24-28-7-13-31(14-8-28)65(2,63)64;3-2(4,5)1(6)7/h7-9,13-14,16,23,26,29-30,32-33,35-36H,3-6,10-12,15,17-22,24-25,46H2,1-2H3,(H2,47,55)(H,48,57)(H,49,58)(H,50,56,59);(H,6,7)/t26?,29?,30-,32+,33+,35+,36?;/m1./s1
• InChIKey: BNUWSSGGYHWRLF-UCDNFDFGSA-N
• XLogP: 1.08
• TPSA: 312.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1032.11
LogP ≤ 5	1.08
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-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-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-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-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 175840508) is (2S)-2-[[(5S,8S,10aR)-5-amino-3-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-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-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-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-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-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(CCC3CCC(C(=O)N4CC[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-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-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 BNUWSSGGYHWRLF-UCDNFDFGSA-N. The full InChI is InChI=1S/C45H59N9O10S.C2HF3O2/c1-51-37-23-27(9-16-34(37)54(45(51)62)36-18-20-39(56)50-42(36)59)4-3-26-5-10-29(11-6-26)43(60)52-22-21-30-12-17-35(53(30)44(61)32(46)25-52)41(58)49-33(15-19-38(47)55)40(57)48-24-28-7-13-31(14-8-28)65(2,63)64;3-2(4,5)1(6)7/h7-9,13-14,16,23,26,29-30,32-33,35-36H,3-6,10-12,15,17-22,24-25,46H2,1-2H3,(H2,47,55)(H,48,57)(H,49,58)(H,50,56,59);(H,6,7)/t26?,29?,30-,32+,33+,35+,36?;/m1./s1.

What are the key properties of (2S)-2-[[(5S,8S,10aR)-5-amino-3-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-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-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-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 1032.11 g/mol, XLogP of 1.08, 14 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-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-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 175840508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).