(2S,4R)-1-[2-[3-[6-[5-cyclobutyl-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]-2-azaspiro[3.3]heptan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide

C45H49N7O5 — CID 177281836

About (2S,4R)-1-[2-[3-[6-[5-cyclobutyl-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]-2-azaspiro[3.3]heptan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-[6-[5-cyclobutyl-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]-2-azaspiro[3.3]heptan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 177281836) has the molecular formula C45H49N7O5 and a molecular weight of 767.93 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-[6-[5-cyclobutyl-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]-2-azaspiro[3.3]heptan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-[6-[5-cyclobutyl-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]-2-azaspiro[3.3]heptan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 177281836
• Molecular Formula: C45H49N7O5
• Molecular Weight: 767.93 g/mol
• Exact Mass: 767.38
• IUPAC Name: (2S,4R)-1-[2-[3-[6-[5-cyclobutyl-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]-2-azaspiro[3.3]heptan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: C#Cc1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(N3CC4(CC(c5cc6nnc(-c7ccccc7O)cc6n5C5CCC5)C4)C3)no2)C(C)C)cc1
• InChI: InChI=1S/C45H49N7O5/c1-5-28-13-15-29(16-14-28)27(4)46-43(55)38-17-32(53)23-51(38)44(56)42(26(2)3)40-20-41(49-57-40)50-24-45(25-50)21-30(22-45)36-19-35-37(52(36)31-9-8-10-31)18-34(47-48-35)33-11-6-7-12-39(33)54/h1,6-7,11-16,18-20,26-27,30-32,38,42,53-54H,8-10,17,21-25H2,2-4H3,(H,46,55)/t27-,32+,38-,42?/m0/s1
• InChIKey: YQGWXZIVIIFTTB-LYTBTSHMSA-N
• XLogP: 6.46
• TPSA: 149.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.93
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-[6-[5-cyclobutyl-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]-2-azaspiro[3.3]heptan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[3-[6-[5-cyclobutyl-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]-2-azaspiro[3.3]heptan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 177281836) is (2S,4R)-1-[2-[3-[6-[5-cyclobutyl-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]-2-azaspiro[3.3]heptan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[3-[6-[5-cyclobutyl-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]-2-azaspiro[3.3]heptan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[3-[6-[5-cyclobutyl-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]-2-azaspiro[3.3]heptan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide is C#Cc1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(N3CC4(CC(c5cc6nnc(-c7ccccc7O)cc6n5C5CCC5)C4)C3)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[2-[3-[6-[5-cyclobutyl-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]-2-azaspiro[3.3]heptan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is YQGWXZIVIIFTTB-LYTBTSHMSA-N. The full InChI is InChI=1S/C45H49N7O5/c1-5-28-13-15-29(16-14-28)27(4)46-43(55)38-17-32(53)23-51(38)44(56)42(26(2)3)40-20-41(49-57-40)50-24-45(25-50)21-30(22-45)36-19-35-37(52(36)31-9-8-10-31)18-34(47-48-35)33-11-6-7-12-39(33)54/h1,6-7,11-16,18-20,26-27,30-32,38,42,53-54H,8-10,17,21-25H2,2-4H3,(H,46,55)/t27-,32+,38-,42?/m0/s1.

What are the key properties of (2S,4R)-1-[2-[3-[6-[5-cyclobutyl-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]-2-azaspiro[3.3]heptan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[3-[6-[5-cyclobutyl-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]-2-azaspiro[3.3]heptan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 767.93 g/mol, XLogP of 6.46, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-[6-[5-cyclobutyl-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]-2-azaspiro[3.3]heptan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 177281836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).