(4S,5R)-4-[[2-[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]acetyl]amino]-5-[[4-[3-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]propyl]phenyl]methoxy]hexanamide

C50H65N7O10 — CID 170208149

About (4S,5R)-4-[[2-[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]acetyl]amino]-5-[[4-[3-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]propyl]phenyl]methoxy]hexanamide

(4S,5R)-4-[[2-[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]acetyl]amino]-5-[[4-[3-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]propyl]phenyl]methoxy]hexanamide (PubChem CID 170208149) has the molecular formula C50H65N7O10 and a molecular weight of 924.11 g/mol. Its IUPAC name is (4S,5R)-4-[[2-[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]acetyl]amino]-5-[[4-[3-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]propyl]phenyl]methoxy]hexanamide.

Molecular Properties

• Compound Name: (4S,5R)-4-[[2-[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]acetyl]amino]-5-[[4-[3-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]propyl]phenyl]methoxy]hexanamide
• PubChem CID: 170208149
• Molecular Formula: C50H65N7O10
• Molecular Weight: 924.11 g/mol
• Exact Mass: 923.48
• IUPAC Name: (4S,5R)-4-[[2-[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]acetyl]amino]-5-[[4-[3-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]propyl]phenyl]methoxy]hexanamide
• SMILES: C[C@@H](OCc1ccc(CCCOCCOCCOCCCc2cccc3c2n(C)c(=O)n3C2CCC(=O)NC2=O)cc1)[C@H](CCC(N)=O)NC(=O)C[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](N)CC3
• InChI: InChI=1S/C50H65N7O10/c1-32(40(19-21-43(52)58)53-45(60)30-38-29-37-10-3-8-36-17-18-39(51)49(62)56(38)46(36)37)67-31-34-15-13-33(14-16-34)7-5-23-64-25-27-66-28-26-65-24-6-11-35-9-4-12-41-47(35)55(2)50(63)57(41)42-20-22-44(59)54-48(42)61/h3-4,8-10,12-16,32,38-40,42H,5-7,11,17-31,51H2,1-2H3,(H2,52,58)(H,53,60)(H,54,59,61)/t32-,38+,39+,40+,42?/m1/s1
• InChIKey: YEWIFOXOTBAHOI-SHBZVZJOSA-N
• XLogP: 3.21
• TPSA: 228.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.11
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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 (4S,5R)-4-[[2-[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]acetyl]amino]-5-[[4-[3-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]propyl]phenyl]methoxy]hexanamide?

The IUPAC name of (4S,5R)-4-[[2-[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]acetyl]amino]-5-[[4-[3-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]propyl]phenyl]methoxy]hexanamide (CID 170208149) is (4S,5R)-4-[[2-[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]acetyl]amino]-5-[[4-[3-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]propyl]phenyl]methoxy]hexanamide.

What is the SMILES notation for (4S,5R)-4-[[2-[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]acetyl]amino]-5-[[4-[3-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]propyl]phenyl]methoxy]hexanamide?

The canonical SMILES for (4S,5R)-4-[[2-[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]acetyl]amino]-5-[[4-[3-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]propyl]phenyl]methoxy]hexanamide is C[C@@H](OCc1ccc(CCCOCCOCCOCCCc2cccc3c2n(C)c(=O)n3C2CCC(=O)NC2=O)cc1)[C@H](CCC(N)=O)NC(=O)C[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](N)CC3.

What is the InChIKey of (4S,5R)-4-[[2-[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]acetyl]amino]-5-[[4-[3-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]propyl]phenyl]methoxy]hexanamide?

The InChIKey is YEWIFOXOTBAHOI-SHBZVZJOSA-N. The full InChI is InChI=1S/C50H65N7O10/c1-32(40(19-21-43(52)58)53-45(60)30-38-29-37-10-3-8-36-17-18-39(51)49(62)56(38)46(36)37)67-31-34-15-13-33(14-16-34)7-5-23-64-25-27-66-28-26-65-24-6-11-35-9-4-12-41-47(35)55(2)50(63)57(41)42-20-22-44(59)54-48(42)61/h3-4,8-10,12-16,32,38-40,42H,5-7,11,17-31,51H2,1-2H3,(H2,52,58)(H,53,60)(H,54,59,61)/t32-,38+,39+,40+,42?/m1/s1.

What are the key properties of (4S,5R)-4-[[2-[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]acetyl]amino]-5-[[4-[3-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]propyl]phenyl]methoxy]hexanamide?

(4S,5R)-4-[[2-[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]acetyl]amino]-5-[[4-[3-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]propyl]phenyl]methoxy]hexanamide has a molecular weight of 924.11 g/mol, XLogP of 3.21, 25 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-4-[[2-[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]acetyl]amino]-5-[[4-[3-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]propyl]phenyl]methoxy]hexanamide is sourced from PubChem (CID 170208149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).