(4S,5R)-4-amino-5-[[4-[3-[5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentoxy]propyl]phenyl]methoxy]hexanamide

C37H53N5O7 — CID 155189590

About (4S,5R)-4-amino-5-[[4-[3-[5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentoxy]propyl]phenyl]methoxy]hexanamide

(4S,5R)-4-amino-5-[[4-[3-[5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentoxy]propyl]phenyl]methoxy]hexanamide (PubChem CID 155189590) has the molecular formula C37H53N5O7 and a molecular weight of 679.86 g/mol. Its IUPAC name is (4S,5R)-4-amino-5-[[4-[3-[5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentoxy]propyl]phenyl]methoxy]hexanamide.

Molecular Properties

• Compound Name: (4S,5R)-4-amino-5-[[4-[3-[5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentoxy]propyl]phenyl]methoxy]hexanamide
• PubChem CID: 155189590
• Molecular Formula: C37H53N5O7
• Molecular Weight: 679.86 g/mol
• Exact Mass: 679.39
• IUPAC Name: (4S,5R)-4-amino-5-[[4-[3-[5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentoxy]propyl]phenyl]methoxy]hexanamide
• SMILES: C[C@@H](OCc1ccc(CCCOCCCCCOCCCc2cccc3c2n(C)c(=O)n3C2CCC(=O)NC2=O)cc1)[C@@H](N)CCC(N)=O
• InChI: InChI=1S/C37H53N5O7/c1-26(30(38)17-19-33(39)43)49-25-28-15-13-27(14-16-28)9-7-23-47-21-4-3-5-22-48-24-8-11-29-10-6-12-31-35(29)41(2)37(46)42(31)32-18-20-34(44)40-36(32)45/h6,10,12-16,26,30,32H,3-5,7-9,11,17-25,38H2,1-2H3,(H2,39,43)(H,40,44,45)/t26-,30+,32?/m1/s1
• InChIKey: JUOJOKIBDFYULN-YGLZABHYSA-N
• XLogP: 3.58
• TPSA: 169.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.86
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-amino-5-[[4-[3-[5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentoxy]propyl]phenyl]methoxy]hexanamide?

The IUPAC name of (4S,5R)-4-amino-5-[[4-[3-[5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentoxy]propyl]phenyl]methoxy]hexanamide (CID 155189590) is (4S,5R)-4-amino-5-[[4-[3-[5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentoxy]propyl]phenyl]methoxy]hexanamide.

What is the SMILES notation for (4S,5R)-4-amino-5-[[4-[3-[5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentoxy]propyl]phenyl]methoxy]hexanamide?

The canonical SMILES for (4S,5R)-4-amino-5-[[4-[3-[5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentoxy]propyl]phenyl]methoxy]hexanamide is C[C@@H](OCc1ccc(CCCOCCCCCOCCCc2cccc3c2n(C)c(=O)n3C2CCC(=O)NC2=O)cc1)[C@@H](N)CCC(N)=O.

What is the InChIKey of (4S,5R)-4-amino-5-[[4-[3-[5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentoxy]propyl]phenyl]methoxy]hexanamide?

The InChIKey is JUOJOKIBDFYULN-YGLZABHYSA-N. The full InChI is InChI=1S/C37H53N5O7/c1-26(30(38)17-19-33(39)43)49-25-28-15-13-27(14-16-28)9-7-23-47-21-4-3-5-22-48-24-8-11-29-10-6-12-31-35(29)41(2)37(46)42(31)32-18-20-34(44)40-36(32)45/h6,10,12-16,26,30,32H,3-5,7-9,11,17-25,38H2,1-2H3,(H2,39,43)(H,40,44,45)/t26-,30+,32?/m1/s1.

What are the key properties of (4S,5R)-4-amino-5-[[4-[3-[5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentoxy]propyl]phenyl]methoxy]hexanamide?

(4S,5R)-4-amino-5-[[4-[3-[5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentoxy]propyl]phenyl]methoxy]hexanamide has a molecular weight of 679.86 g/mol, XLogP of 3.58, 22 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-4-amino-5-[[4-[3-[5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentoxy]propyl]phenyl]methoxy]hexanamide is sourced from PubChem (CID 155189590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).