(2S)-2-[[(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

C45H59N9O10S — CID 155706943

About (2S)-2-[[(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

(2S)-2-[[(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 (PubChem CID 155706943) has the molecular formula C45H59N9O10S and a molecular weight of 918.09 g/mol. Its IUPAC name is (2S)-2-[[(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.

Molecular Properties

• Compound Name: (2S)-2-[[(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
• PubChem CID: 155706943
• Molecular Formula: C45H59N9O10S
• Molecular Weight: 918.09 g/mol
• Exact Mass: 917.41
• IUPAC Name: (2S)-2-[[(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
• 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(N)C4)CC3)cc21
• InChI: InChI=1S/C45H59N9O10S/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/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)/t26?,29?,30-,32?,33+,35+,36?/m1/s1
• InChIKey: BKAOANJDEKVBJG-BIFBWFBNSA-N
• XLogP: 0.45
• TPSA: 275.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.09
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(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?

The IUPAC name of (2S)-2-[[(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 (CID 155706943) is (2S)-2-[[(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.

What is the SMILES notation for (2S)-2-[[(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?

The canonical SMILES for (2S)-2-[[(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 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(N)C4)CC3)cc21.

What is the InChIKey of (2S)-2-[[(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?

The InChIKey is BKAOANJDEKVBJG-BIFBWFBNSA-N. The full InChI is InChI=1S/C45H59N9O10S/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/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)/t26?,29?,30-,32?,33+,35+,36?/m1/s1.

What are the key properties of (2S)-2-[[(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?

(2S)-2-[[(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 has a molecular weight of 918.09 g/mol, XLogP of 0.45, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(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 is sourced from PubChem (CID 155706943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).