(4S,5R)-5-[[4-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]hexyl]phenyl]methoxy]-4-[[(2S)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]methylamino]hexanamide

C45H56N6O6 — CID 155189762

About (4S,5R)-5-[[4-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]hexyl]phenyl]methoxy]-4-[[(2S)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]methylamino]hexanamide

(4S,5R)-5-[[4-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]hexyl]phenyl]methoxy]-4-[[(2S)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]methylamino]hexanamide (PubChem CID 155189762) has the molecular formula C45H56N6O6 and a molecular weight of 776.98 g/mol. Its IUPAC name is (4S,5R)-5-[[4-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]hexyl]phenyl]methoxy]-4-[[(2S)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]methylamino]hexanamide.

Molecular Properties

• Compound Name: (4S,5R)-5-[[4-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]hexyl]phenyl]methoxy]-4-[[(2S)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]methylamino]hexanamide
• PubChem CID: 155189762
• Molecular Formula: C45H56N6O6
• Molecular Weight: 776.98 g/mol
• Exact Mass: 776.43
• IUPAC Name: (4S,5R)-5-[[4-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]hexyl]phenyl]methoxy]-4-[[(2S)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]methylamino]hexanamide
• SMILES: C[C@@H](OCc1ccc(CCCCCCc2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)NC2=O)cc1)[C@H](CCC(N)=O)NC[C@@H]1Cc2cccc3c2N1C(=O)CCC3
• InChI: InChI=1S/C45H56N6O6/c1-29(36(20-23-40(46)52)47-27-35-26-34-13-7-11-33-12-8-14-42(54)50(35)43(33)34)57-28-32-17-15-30(16-18-32)9-5-3-4-6-10-31-19-21-37-39(25-31)49(2)45(56)51(37)38-22-24-41(53)48-44(38)55/h7,11,13,15-19,21,25,29,35-36,38,47H,3-6,8-10,12,14,20,22-24,26-28H2,1-2H3,(H2,46,52)(H,48,53,55)/t29-,35+,36+,38?/m1/s1
• InChIKey: BHZWAZVNBAABKH-IERVPDAHSA-N
• XLogP: 5.09
• TPSA: 157.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.98
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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)-5-[[4-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]hexyl]phenyl]methoxy]-4-[[(2S)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]methylamino]hexanamide?

The IUPAC name of (4S,5R)-5-[[4-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]hexyl]phenyl]methoxy]-4-[[(2S)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]methylamino]hexanamide (CID 155189762) is (4S,5R)-5-[[4-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]hexyl]phenyl]methoxy]-4-[[(2S)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]methylamino]hexanamide.

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

The canonical SMILES for (4S,5R)-5-[[4-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]hexyl]phenyl]methoxy]-4-[[(2S)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]methylamino]hexanamide is C[C@@H](OCc1ccc(CCCCCCc2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)NC2=O)cc1)[C@H](CCC(N)=O)NC[C@@H]1Cc2cccc3c2N1C(=O)CCC3.

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

The InChIKey is BHZWAZVNBAABKH-IERVPDAHSA-N. The full InChI is InChI=1S/C45H56N6O6/c1-29(36(20-23-40(46)52)47-27-35-26-34-13-7-11-33-12-8-14-42(54)50(35)43(33)34)57-28-32-17-15-30(16-18-32)9-5-3-4-6-10-31-19-21-37-39(25-31)49(2)45(56)51(37)38-22-24-41(53)48-44(38)55/h7,11,13,15-19,21,25,29,35-36,38,47H,3-6,8-10,12,14,20,22-24,26-28H2,1-2H3,(H2,46,52)(H,48,53,55)/t29-,35+,36+,38?/m1/s1.

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

(4S,5R)-5-[[4-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]hexyl]phenyl]methoxy]-4-[[(2S)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]methylamino]hexanamide has a molecular weight of 776.98 g/mol, XLogP of 5.09, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-5-[[4-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]hexyl]phenyl]methoxy]-4-[[(2S)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]methylamino]hexanamide is sourced from PubChem (CID 155189762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).