methyl 3-[3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate

C51H56F2N6O6 — CID 147073561

About methyl 3-[3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate

methyl 3-[3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate (PubChem CID 147073561) has the molecular formula C51H56F2N6O6 and a molecular weight of 887.04 g/mol. Its IUPAC name is methyl 3-[3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl 3-[3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate
• PubChem CID: 147073561
• Molecular Formula: C51H56F2N6O6
• Molecular Weight: 887.04 g/mol
• Exact Mass: 886.42
• IUPAC Name: methyl 3-[3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate
• SMILES: COC(=O)CC(C(=O)N1C2CCC(C2)C1C1=Nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc([C@@H]6CC7(CC7)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc3-4)cc2C1)C(C)C
• InChI: InChI=1S/C51H56F2N6O6/c1-26(2)36(22-43(60)64-5)47(61)59-33-11-7-31(18-33)45(59)40-21-32-17-28(10-14-39(32)55-40)29-8-12-34-35-13-9-30(20-38(35)51(52,53)37(34)19-29)41-24-54-46(56-41)42-23-50(15-16-50)25-58(42)48(62)44(27(3)4)57-49(63)65-6/h8-10,12-14,17,19-20,24,26-27,31,33,36,42,44-45H,7,11,15-16,18,21-23,25H2,1-6H3,(H,54,56)(H,57,63)/t31?,33?,36?,42-,44-,45?/m0/s1
• InChIKey: BFNAWEIKNIMSEF-FXUZPWPRSA-N
• XLogP: 9.14
• TPSA: 146.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.04
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate?

The IUPAC name of methyl 3-[3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate (CID 147073561) is methyl 3-[3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate.

What is the SMILES notation for methyl 3-[3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate?

The canonical SMILES for methyl 3-[3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate is COC(=O)CC(C(=O)N1C2CCC(C2)C1C1=Nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc([C@@H]6CC7(CC7)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc3-4)cc2C1)C(C)C.

What is the InChIKey of methyl 3-[3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate?

The InChIKey is BFNAWEIKNIMSEF-FXUZPWPRSA-N. The full InChI is InChI=1S/C51H56F2N6O6/c1-26(2)36(22-43(60)64-5)47(61)59-33-11-7-31(18-33)45(59)40-21-32-17-28(10-14-39(32)55-40)29-8-12-34-35-13-9-30(20-38(35)51(52,53)37(34)19-29)41-24-54-46(56-41)42-23-50(15-16-50)25-58(42)48(62)44(27(3)4)57-49(63)65-6/h8-10,12-14,17,19-20,24,26-27,31,33,36,42,44-45H,7,11,15-16,18,21-23,25H2,1-6H3,(H,54,56)(H,57,63)/t31?,33?,36?,42-,44-,45?/m0/s1.

What are the key properties of methyl 3-[3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate?

methyl 3-[3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate has a molecular weight of 887.04 g/mol, XLogP of 9.14, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 147073561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).