(2S,4R)-4-hydroxy-1-[(2R)-2-[3-[4-[3-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-3-oxopropyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide

C38H49N9O6 — CID 167081214

About (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[4-[3-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-3-oxopropyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[(2R)-2-[3-[4-[3-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-3-oxopropyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 167081214) has the molecular formula C38H49N9O6 and a molecular weight of 727.87 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[4-[3-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-3-oxopropyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[4-[3-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-3-oxopropyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 167081214
• Molecular Formula: C38H49N9O6
• Molecular Weight: 727.87 g/mol
• Exact Mass: 727.38
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[4-[3-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-3-oxopropyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: CC(C)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](c1cc(N2CCN(CCC(=O)N3CC(c4cc5cc(-c6ccccc6O)nnc5[nH]4)C3)CC2)no1)C(C)C
• InChI: InChI=1S/C38H49N9O6/c1-22(2)35(38(52)47-21-26(48)17-30(47)37(51)39-23(3)4)32-18-33(43-53-32)45-13-11-44(12-14-45)10-9-34(50)46-19-25(20-46)28-15-24-16-29(41-42-36(24)40-28)27-7-5-6-8-31(27)49/h5-8,15-16,18,22-23,25-26,30,35,48-49H,9-14,17,19-21H2,1-4H3,(H,39,51)(H,40,42)/t26-,30+,35-/m1/s1
• InChIKey: CDPVCNZJOXYHOI-BRAPIWAESA-N
• XLogP: 2.68
• TPSA: 184.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.87
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[4-[3-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-3-oxopropyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[4-[3-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-3-oxopropyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide (CID 167081214) is (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[4-[3-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-3-oxopropyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[4-[3-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-3-oxopropyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[4-[3-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-3-oxopropyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide is CC(C)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](c1cc(N2CCN(CCC(=O)N3CC(c4cc5cc(-c6ccccc6O)nnc5[nH]4)C3)CC2)no1)C(C)C.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[4-[3-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-3-oxopropyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is CDPVCNZJOXYHOI-BRAPIWAESA-N. The full InChI is InChI=1S/C38H49N9O6/c1-22(2)35(38(52)47-21-26(48)17-30(47)37(51)39-23(3)4)32-18-33(43-53-32)45-13-11-44(12-14-45)10-9-34(50)46-19-25(20-46)28-15-24-16-29(41-42-36(24)40-28)27-7-5-6-8-31(27)49/h5-8,15-16,18,22-23,25-26,30,35,48-49H,9-14,17,19-21H2,1-4H3,(H,39,51)(H,40,42)/t26-,30+,35-/m1/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[4-[3-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-3-oxopropyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-1-[(2R)-2-[3-[4-[3-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-3-oxopropyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 727.87 g/mol, XLogP of 2.68, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[4-[3-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-3-oxopropyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 167081214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).