[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-amino-2-methylpropanoate

C25H33N5O7 — CID 163874980

About [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-amino-2-methylpropanoate

[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-amino-2-methylpropanoate (PubChem CID 163874980) has the molecular formula C25H33N5O7 and a molecular weight of 515.57 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-amino-2-methylpropanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-amino-2-methylpropanoate
• PubChem CID: 163874980
• Molecular Formula: C25H33N5O7
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.24
• IUPAC Name: [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-amino-2-methylpropanoate
• SMILES: CC(C)C(=O)O[C@H]1[C@@H](OC(=O)C(C)C)[C@](C#N)(c2ccc3c(N)ccnn23)O[C@@H]1COC(=O)C(C)(C)N
• InChI: InChI=1S/C25H33N5O7/c1-13(2)21(31)35-19-17(11-34-23(33)24(5,6)28)37-25(12-26,20(19)36-22(32)14(3)4)18-8-7-16-15(27)9-10-29-30(16)18/h7-10,13-14,17,19-20H,11,27-28H2,1-6H3/t17-,19-,20-,25+/m1/s1
• InChIKey: VMVYEOHYNRMYJW-ILDDTBCLSA-N
• XLogP: 1.45
• TPSA: 181.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-amino-2-methylpropanoate?

The IUPAC name of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-amino-2-methylpropanoate (CID 163874980) is [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-amino-2-methylpropanoate.

What is the SMILES notation for [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-amino-2-methylpropanoate?

The canonical SMILES for [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-amino-2-methylpropanoate is CC(C)C(=O)O[C@H]1[C@@H](OC(=O)C(C)C)[C@](C#N)(c2ccc3c(N)ccnn23)O[C@@H]1COC(=O)C(C)(C)N.

What is the InChIKey of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-amino-2-methylpropanoate?

The InChIKey is VMVYEOHYNRMYJW-ILDDTBCLSA-N. The full InChI is InChI=1S/C25H33N5O7/c1-13(2)21(31)35-19-17(11-34-23(33)24(5,6)28)37-25(12-26,20(19)36-22(32)14(3)4)18-8-7-16-15(27)9-10-29-30(16)18/h7-10,13-14,17,19-20H,11,27-28H2,1-6H3/t17-,19-,20-,25+/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-amino-2-methylpropanoate?

[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-amino-2-methylpropanoate has a molecular weight of 515.57 g/mol, XLogP of 1.45, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-amino-2-methylpropanoate is sourced from PubChem (CID 163874980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).