[(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-[(3S)-1-methoxy-4-methyl-1-oxopentan-3-yl]-oxoazanium

C51H57F2N6O6+ — CID 159320554

About [(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-[(3S)-1-methoxy-4-methyl-1-oxopentan-3-yl]-oxoazanium

[(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-[(3S)-1-methoxy-4-methyl-1-oxopentan-3-yl]-oxoazanium (PubChem CID 159320554) has the molecular formula C51H57F2N6O6+ and a molecular weight of 888.05 g/mol. Its IUPAC name is [(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-[(3S)-1-methoxy-4-methyl-1-oxopentan-3-yl]-oxoazanium.

Molecular Properties

• Compound Name: [(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-[(3S)-1-methoxy-4-methyl-1-oxopentan-3-yl]-oxoazanium
• PubChem CID: 159320554
• Molecular Formula: C51H57F2N6O6+
• Molecular Weight: 888.05 g/mol
• Exact Mass: 887.43
• IUPAC Name: [(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-[(3S)-1-methoxy-4-methyl-1-oxopentan-3-yl]-oxoazanium
• SMILES: COC(=O)C[C@@H](C(C)C)[N+](=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C1=Nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(C5=CN=C(C6CC7(CC7)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)C5)ccc3-4)cc2C1
• InChI: InChI=1S/C51H56F2N6O6/c1-27(2)43(23-45(60)64-5)59(63)58-35-11-7-32(18-35)47(58)42-21-33-17-29(10-14-40(33)55-42)30-8-12-36-37-13-9-31(20-39(37)51(52,53)38(36)19-30)34-22-41(54-25-34)44-24-50(15-16-50)26-57(44)48(61)46(28(3)4)56-49(62)65-6/h8-10,12-14,17,19-20,25,27-28,32,35,43-44,46-47H,7,11,15-16,18,21-24,26H2,1-6H3/p+1/t32-,35+,43-,44?,46-,47-/m0/s1
• InChIKey: XWMSUJSBGJFECF-MDSWXEITSA-O
• XLogP: 9.18
• TPSA: 132.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.05
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-[(3S)-1-methoxy-4-methyl-1-oxopentan-3-yl]-oxoazanium?

The IUPAC name of [(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-[(3S)-1-methoxy-4-methyl-1-oxopentan-3-yl]-oxoazanium (CID 159320554) is [(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-[(3S)-1-methoxy-4-methyl-1-oxopentan-3-yl]-oxoazanium.

What is the SMILES notation for [(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-[(3S)-1-methoxy-4-methyl-1-oxopentan-3-yl]-oxoazanium?

The canonical SMILES for [(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-[(3S)-1-methoxy-4-methyl-1-oxopentan-3-yl]-oxoazanium is COC(=O)C[C@@H](C(C)C)[N+](=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C1=Nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(C5=CN=C(C6CC7(CC7)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)C5)ccc3-4)cc2C1.

What is the InChIKey of [(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-[(3S)-1-methoxy-4-methyl-1-oxopentan-3-yl]-oxoazanium?

The InChIKey is XWMSUJSBGJFECF-MDSWXEITSA-O. The full InChI is InChI=1S/C51H56F2N6O6/c1-27(2)43(23-45(60)64-5)59(63)58-35-11-7-32(18-35)47(58)42-21-33-17-29(10-14-40(33)55-42)30-8-12-36-37-13-9-31(20-39(37)51(52,53)38(36)19-30)34-22-41(54-25-34)44-24-50(15-16-50)26-57(44)48(61)46(28(3)4)56-49(62)65-6/h8-10,12-14,17,19-20,25,27-28,32,35,43-44,46-47H,7,11,15-16,18,21-24,26H2,1-6H3/p+1/t32-,35+,43-,44?,46-,47-/m0/s1.

What are the key properties of [(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-[(3S)-1-methoxy-4-methyl-1-oxopentan-3-yl]-oxoazanium?

[(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-[(3S)-1-methoxy-4-methyl-1-oxopentan-3-yl]-oxoazanium has a molecular weight of 888.05 g/mol, XLogP of 9.18, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-[(3S)-1-methoxy-4-methyl-1-oxopentan-3-yl]-oxoazanium is sourced from PubChem (CID 159320554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).