tert-butyl 8-[6-ethenyl-2-[7-methoxy-1-methyl-5-[(1R,2R,4S)-2-(phenylmethoxycarbonylamino)-7-azabicyclo[2.2.1]heptane-7-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-1-yl]octanoate

C45H54N6O6 — CID 166524824

About tert-butyl 8-[6-ethenyl-2-[7-methoxy-1-methyl-5-[(1R,2R,4S)-2-(phenylmethoxycarbonylamino)-7-azabicyclo[2.2.1]heptane-7-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-1-yl]octanoate

tert-butyl 8-[6-ethenyl-2-[7-methoxy-1-methyl-5-[(1R,2R,4S)-2-(phenylmethoxycarbonylamino)-7-azabicyclo[2.2.1]heptane-7-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-1-yl]octanoate (PubChem CID 166524824) has the molecular formula C45H54N6O6 and a molecular weight of 774.96 g/mol. Its IUPAC name is tert-butyl 8-[6-ethenyl-2-[7-methoxy-1-methyl-5-[(1R,2R,4S)-2-(phenylmethoxycarbonylamino)-7-azabicyclo[2.2.1]heptane-7-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-1-yl]octanoate.

Molecular Properties

• Compound Name: tert-butyl 8-[6-ethenyl-2-[7-methoxy-1-methyl-5-[(1R,2R,4S)-2-(phenylmethoxycarbonylamino)-7-azabicyclo[2.2.1]heptane-7-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-1-yl]octanoate
• PubChem CID: 166524824
• Molecular Formula: C45H54N6O6
• Molecular Weight: 774.96 g/mol
• Exact Mass: 774.41
• IUPAC Name: tert-butyl 8-[6-ethenyl-2-[7-methoxy-1-methyl-5-[(1R,2R,4S)-2-(phenylmethoxycarbonylamino)-7-azabicyclo[2.2.1]heptane-7-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-1-yl]octanoate
• SMILES: C=Cc1ccc2cc(-c3nc4cc(C(=O)N5[C@H]6CC[C@@H]5[C@H](NC(=O)OCc5ccccc5)C6)cc(OC)c4n3C)n(CCCCCCCC(=O)OC(C)(C)C)c2n1
• InChI: InChI=1S/C45H54N6O6/c1-7-32-20-19-30-25-37(50(41(30)46-32)23-15-10-8-9-14-18-39(52)57-45(2,3)4)42-47-35-24-31(26-38(55-6)40(35)49(42)5)43(53)51-33-21-22-36(51)34(27-33)48-44(54)56-28-29-16-12-11-13-17-29/h7,11-13,16-17,19-20,24-26,33-34,36H,1,8-10,14-15,18,21-23,27-28H2,2-6H3,(H,48,54)/t33-,34+,36+/m0/s1
• InChIKey: AAJPWRVKONIMMO-GABYNLOESA-N
• XLogP: 8.60
• TPSA: 129.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.96
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[6-ethenyl-2-[7-methoxy-1-methyl-5-[(1R,2R,4S)-2-(phenylmethoxycarbonylamino)-7-azabicyclo[2.2.1]heptane-7-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-1-yl]octanoate?

The IUPAC name of tert-butyl 8-[6-ethenyl-2-[7-methoxy-1-methyl-5-[(1R,2R,4S)-2-(phenylmethoxycarbonylamino)-7-azabicyclo[2.2.1]heptane-7-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-1-yl]octanoate (CID 166524824) is tert-butyl 8-[6-ethenyl-2-[7-methoxy-1-methyl-5-[(1R,2R,4S)-2-(phenylmethoxycarbonylamino)-7-azabicyclo[2.2.1]heptane-7-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-1-yl]octanoate.

What is the SMILES notation for tert-butyl 8-[6-ethenyl-2-[7-methoxy-1-methyl-5-[(1R,2R,4S)-2-(phenylmethoxycarbonylamino)-7-azabicyclo[2.2.1]heptane-7-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-1-yl]octanoate?

The canonical SMILES for tert-butyl 8-[6-ethenyl-2-[7-methoxy-1-methyl-5-[(1R,2R,4S)-2-(phenylmethoxycarbonylamino)-7-azabicyclo[2.2.1]heptane-7-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-1-yl]octanoate is C=Cc1ccc2cc(-c3nc4cc(C(=O)N5[C@H]6CC[C@@H]5[C@H](NC(=O)OCc5ccccc5)C6)cc(OC)c4n3C)n(CCCCCCCC(=O)OC(C)(C)C)c2n1.

What is the InChIKey of tert-butyl 8-[6-ethenyl-2-[7-methoxy-1-methyl-5-[(1R,2R,4S)-2-(phenylmethoxycarbonylamino)-7-azabicyclo[2.2.1]heptane-7-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-1-yl]octanoate?

The InChIKey is AAJPWRVKONIMMO-GABYNLOESA-N. The full InChI is InChI=1S/C45H54N6O6/c1-7-32-20-19-30-25-37(50(41(30)46-32)23-15-10-8-9-14-18-39(52)57-45(2,3)4)42-47-35-24-31(26-38(55-6)40(35)49(42)5)43(53)51-33-21-22-36(51)34(27-33)48-44(54)56-28-29-16-12-11-13-17-29/h7,11-13,16-17,19-20,24-26,33-34,36H,1,8-10,14-15,18,21-23,27-28H2,2-6H3,(H,48,54)/t33-,34+,36+/m0/s1.

What are the key properties of tert-butyl 8-[6-ethenyl-2-[7-methoxy-1-methyl-5-[(1R,2R,4S)-2-(phenylmethoxycarbonylamino)-7-azabicyclo[2.2.1]heptane-7-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-1-yl]octanoate?

tert-butyl 8-[6-ethenyl-2-[7-methoxy-1-methyl-5-[(1R,2R,4S)-2-(phenylmethoxycarbonylamino)-7-azabicyclo[2.2.1]heptane-7-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-1-yl]octanoate has a molecular weight of 774.96 g/mol, XLogP of 8.60, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-[6-ethenyl-2-[7-methoxy-1-methyl-5-[(1R,2R,4S)-2-(phenylmethoxycarbonylamino)-7-azabicyclo[2.2.1]heptane-7-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-1-yl]octanoate is sourced from PubChem (CID 166524824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).