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

C52H71N7O8 — CID 170206859

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

(4S,5R)-4-[[(11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]methylamino]-5-[[4-[3-[6-[3-[3-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]propoxy]hexoxy]propyl]phenyl]methoxy]hexanamide (PubChem CID 170206859) has the molecular formula C52H71N7O8 and a molecular weight of 922.18 g/mol. Its IUPAC name is (4S,5R)-4-[[(11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]methylamino]-5-[[4-[3-[6-[3-[3-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]propoxy]hexoxy]propyl]phenyl]methoxy]hexanamide.

Molecular Properties

• Compound Name: (4S,5R)-4-[[(11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]methylamino]-5-[[4-[3-[6-[3-[3-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]propoxy]hexoxy]propyl]phenyl]methoxy]hexanamide
• PubChem CID: 170206859
• Molecular Formula: C52H71N7O8
• Molecular Weight: 922.18 g/mol
• Exact Mass: 921.54
• IUPAC Name: (4S,5R)-4-[[(11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]methylamino]-5-[[4-[3-[6-[3-[3-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]propoxy]hexoxy]propyl]phenyl]methoxy]hexanamide
• SMILES: C[C@@H](OCc1ccc(CCCOCCCCCCOCCCc2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)N(C)C2=O)cc1)[C@H](CCC(N)=O)NCC1Cc2cccc3c2N1C(=O)[C@@H](N)CC3
• InChI: InChI=1S/C52H71N7O8/c1-35(43(22-25-47(54)60)55-33-41-32-40-14-8-13-39-20-21-42(53)50(62)58(41)49(39)40)67-34-38-17-15-36(16-18-38)11-9-29-65-27-6-4-5-7-28-66-30-10-12-37-19-23-44-46(31-37)56(2)52(64)59(44)45-24-26-48(61)57(3)51(45)63/h8,13-19,23,31,35,41-43,45,55H,4-7,9-12,20-22,24-30,32-34,53H2,1-3H3,(H2,54,60)/t35-,41?,42+,43+,45?/m1/s1
• InChIKey: IEMPHSULXOUBAS-QXVTZASMSA-N
• XLogP: 5.18
• TPSA: 193.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	922.18
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of (4S,5R)-4-[[(11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]methylamino]-5-[[4-[3-[6-[3-[3-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]propoxy]hexoxy]propyl]phenyl]methoxy]hexanamide (CID 170206859) is (4S,5R)-4-[[(11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]methylamino]-5-[[4-[3-[6-[3-[3-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]propoxy]hexoxy]propyl]phenyl]methoxy]hexanamide.

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

The canonical SMILES for (4S,5R)-4-[[(11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]methylamino]-5-[[4-[3-[6-[3-[3-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]propoxy]hexoxy]propyl]phenyl]methoxy]hexanamide is C[C@@H](OCc1ccc(CCCOCCCCCCOCCCc2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)N(C)C2=O)cc1)[C@H](CCC(N)=O)NCC1Cc2cccc3c2N1C(=O)[C@@H](N)CC3.

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

The InChIKey is IEMPHSULXOUBAS-QXVTZASMSA-N. The full InChI is InChI=1S/C52H71N7O8/c1-35(43(22-25-47(54)60)55-33-41-32-40-14-8-13-39-20-21-42(53)50(62)58(41)49(39)40)67-34-38-17-15-36(16-18-38)11-9-29-65-27-6-4-5-7-28-66-30-10-12-37-19-23-44-46(31-37)56(2)52(64)59(44)45-24-26-48(61)57(3)51(45)63/h8,13-19,23,31,35,41-43,45,55H,4-7,9-12,20-22,24-30,32-34,53H2,1-3H3,(H2,54,60)/t35-,41?,42+,43+,45?/m1/s1.

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

(4S,5R)-4-[[(11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]methylamino]-5-[[4-[3-[6-[3-[3-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]propoxy]hexoxy]propyl]phenyl]methoxy]hexanamide has a molecular weight of 922.18 g/mol, XLogP of 5.18, 26 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-4-[[(11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]methylamino]-5-[[4-[3-[6-[3-[3-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]propoxy]hexoxy]propyl]phenyl]methoxy]hexanamide is sourced from PubChem (CID 170206859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).