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

C49H64F3N9O12S — CID 175840520

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]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylsulfonylphenyl)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]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylsulfonylphenyl)methyl]pentanediamide;2,2,2-trifluoroacetic acid (PubChem CID 175840520) has the molecular formula C49H64F3N9O12S and a molecular weight of 1060.16 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]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylsulfonylphenyl)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]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylsulfonylphenyl)methyl]pentanediamide;2,2,2-trifluoroacetic acid
• PubChem CID: 175840520
• Molecular Formula: C49H64F3N9O12S
• Molecular Weight: 1060.16 g/mol
• Exact Mass: 1059.43
• 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]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylsulfonylphenyl)methyl]pentanediamide;2,2,2-trifluoroacetic acid
• SMILES: CC(C)S(=O)(=O)c1ccc(CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CC[C@@H]3CCN(C(=O)CC4CCC(Cc5ccc6c(c5)n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)C[C@H](N)C(=O)N32)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C47H63N9O10S.C2HF3O2/c1-27(2)67(65,66)33-12-8-30(9-13-33)25-50-43(60)35(14-18-40(49)57)51-44(61)37-16-11-32-20-21-54(26-34(48)46(63)55(32)37)42(59)24-29-6-4-28(5-7-29)22-31-10-15-36-39(23-31)53(3)47(64)56(36)38-17-19-41(58)52-45(38)62;3-2(4,5)1(6)7/h8-10,12-13,15,23,27-29,32,34-35,37-38H,4-7,11,14,16-22,24-26,48H2,1-3H3,(H2,49,57)(H,50,60)(H,51,61)(H,52,58,62);(H,6,7)/t28?,29?,32-,34+,35+,37+,38?;/m1./s1
• InChIKey: NHQHEDOVOPNDLG-POQUETLUSA-N
• XLogP: 1.86
• TPSA: 312.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1060.16
LogP ≤ 5	1.86
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]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylsulfonylphenyl)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]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylsulfonylphenyl)methyl]pentanediamide;2,2,2-trifluoroacetic acid (CID 175840520) 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]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylsulfonylphenyl)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]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylsulfonylphenyl)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]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylsulfonylphenyl)methyl]pentanediamide;2,2,2-trifluoroacetic acid is CC(C)S(=O)(=O)c1ccc(CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CC[C@@H]3CCN(C(=O)CC4CCC(Cc5ccc6c(c5)n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)C[C@H](N)C(=O)N32)cc1.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]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylsulfonylphenyl)methyl]pentanediamide;2,2,2-trifluoroacetic acid?

The InChIKey is NHQHEDOVOPNDLG-POQUETLUSA-N. The full InChI is InChI=1S/C47H63N9O10S.C2HF3O2/c1-27(2)67(65,66)33-12-8-30(9-13-33)25-50-43(60)35(14-18-40(49)57)51-44(61)37-16-11-32-20-21-54(26-34(48)46(63)55(32)37)42(59)24-29-6-4-28(5-7-29)22-31-10-15-36-39(23-31)53(3)47(64)56(36)38-17-19-41(58)52-45(38)62;3-2(4,5)1(6)7/h8-10,12-13,15,23,27-29,32,34-35,37-38H,4-7,11,14,16-22,24-26,48H2,1-3H3,(H2,49,57)(H,50,60)(H,51,61)(H,52,58,62);(H,6,7)/t28?,29?,32-,34+,35+,37+,38?;/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]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylsulfonylphenyl)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]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylsulfonylphenyl)methyl]pentanediamide;2,2,2-trifluoroacetic acid has a molecular weight of 1060.16 g/mol, XLogP of 1.86, 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]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylsulfonylphenyl)methyl]pentanediamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175840520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).