tert-butyl N-[(3S,4R)-1-[2-[1-[5-(3-carbamoyl-4-fluoro-2-pyridinyl)pentyl]-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamate

C41H51FN8O6 — CID 167290273

About tert-butyl N-[(3S,4R)-1-[2-[1-[5-(3-carbamoyl-4-fluoro-2-pyridinyl)pentyl]-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamate

tert-butyl N-[(3S,4R)-1-[2-[1-[5-(3-carbamoyl-4-fluoro-2-pyridinyl)pentyl]-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamate (PubChem CID 167290273) has the molecular formula C41H51FN8O6 and a molecular weight of 770.91 g/mol. Its IUPAC name is tert-butyl N-[(3S,4R)-1-[2-[1-[5-(3-carbamoyl-4-fluoro-2-pyridinyl)pentyl]-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S,4R)-1-[2-[1-[5-(3-carbamoyl-4-fluoro-2-pyridinyl)pentyl]-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamate
• PubChem CID: 167290273
• Molecular Formula: C41H51FN8O6
• Molecular Weight: 770.91 g/mol
• Exact Mass: 770.39
• IUPAC Name: tert-butyl N-[(3S,4R)-1-[2-[1-[5-(3-carbamoyl-4-fluoro-2-pyridinyl)pentyl]-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamate
• SMILES: CCc1ccc2cc(-c3nc4cc(C(=O)N5CC[C@@H](OC)[C@@H](NC(=O)OC(C)(C)C)C5)cc(OC)c4n3C)n(CCCCCc3nccc(F)c3C(N)=O)c2n1
• InChI: InChI=1S/C41H51FN8O6/c1-8-26-14-13-24-21-31(50(37(24)45-26)18-11-9-10-12-28-34(36(43)51)27(42)15-17-44-28)38-46-29-20-25(22-33(55-7)35(29)48(38)5)39(52)49-19-16-32(54-6)30(23-49)47-40(53)56-41(2,3)4/h13-15,17,20-22,30,32H,8-12,16,18-19,23H2,1-7H3,(H2,43,51)(H,47,53)/t30-,32+/m0/s1
• InChIKey: MDEYIIPIRMCAGU-XDFJSJKPSA-N
• XLogP: 5.96
• TPSA: 168.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	770.91
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4R)-1-[2-[1-[5-(3-carbamoyl-4-fluoro-2-pyridinyl)pentyl]-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S,4R)-1-[2-[1-[5-(3-carbamoyl-4-fluoro-2-pyridinyl)pentyl]-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamate (CID 167290273) is tert-butyl N-[(3S,4R)-1-[2-[1-[5-(3-carbamoyl-4-fluoro-2-pyridinyl)pentyl]-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S,4R)-1-[2-[1-[5-(3-carbamoyl-4-fluoro-2-pyridinyl)pentyl]-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S,4R)-1-[2-[1-[5-(3-carbamoyl-4-fluoro-2-pyridinyl)pentyl]-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamate is CCc1ccc2cc(-c3nc4cc(C(=O)N5CC[C@@H](OC)[C@@H](NC(=O)OC(C)(C)C)C5)cc(OC)c4n3C)n(CCCCCc3nccc(F)c3C(N)=O)c2n1.

What is the InChIKey of tert-butyl N-[(3S,4R)-1-[2-[1-[5-(3-carbamoyl-4-fluoro-2-pyridinyl)pentyl]-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamate?

The InChIKey is MDEYIIPIRMCAGU-XDFJSJKPSA-N. The full InChI is InChI=1S/C41H51FN8O6/c1-8-26-14-13-24-21-31(50(37(24)45-26)18-11-9-10-12-28-34(36(43)51)27(42)15-17-44-28)38-46-29-20-25(22-33(55-7)35(29)48(38)5)39(52)49-19-16-32(54-6)30(23-49)47-40(53)56-41(2,3)4/h13-15,17,20-22,30,32H,8-12,16,18-19,23H2,1-7H3,(H2,43,51)(H,47,53)/t30-,32+/m0/s1.

What are the key properties of tert-butyl N-[(3S,4R)-1-[2-[1-[5-(3-carbamoyl-4-fluoro-2-pyridinyl)pentyl]-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamate?

tert-butyl N-[(3S,4R)-1-[2-[1-[5-(3-carbamoyl-4-fluoro-2-pyridinyl)pentyl]-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamate has a molecular weight of 770.91 g/mol, XLogP of 5.96, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S,4R)-1-[2-[1-[5-(3-carbamoyl-4-fluoro-2-pyridinyl)pentyl]-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamate is sourced from PubChem (CID 167290273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).