(2S,4R)-4-hydroxy-1-[(2S)-2-[[10-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-10-oxodecanoyl]amino]propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C44H52N8O6S — CID 174181021

About (2S,4R)-4-hydroxy-1-[(2S)-2-[[10-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-10-oxodecanoyl]amino]propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[(2S)-2-[[10-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-10-oxodecanoyl]amino]propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 174181021) has the molecular formula C44H52N8O6S and a molecular weight of 821.02 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-2-[[10-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-10-oxodecanoyl]amino]propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[[10-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-10-oxodecanoyl]amino]propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 174181021
• Molecular Formula: C44H52N8O6S
• Molecular Weight: 821.02 g/mol
• Exact Mass: 820.37
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[[10-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-10-oxodecanoyl]amino]propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C)NC(=O)CCCCCCCCC(=O)N2CC(c3cc4cc(-c5ccccc5O)nnc4[nH]3)C2)cc1
• InChI: InChI=1S/C44H52N8O6S/c1-27-41(59-26-46-27)30-17-15-29(16-18-30)22-45-43(57)37-21-33(53)25-52(37)44(58)28(2)47-39(55)13-7-5-3-4-6-8-14-40(56)51-23-32(24-51)35-19-31-20-36(49-50-42(31)48-35)34-11-9-10-12-38(34)54/h9-12,15-20,26,28,32-33,37,53-54H,3-8,13-14,21-25H2,1-2H3,(H,45,57)(H,47,55)(H,48,50)/t28-,33+,37-/m0/s1
• InChIKey: WRAGHFAKZIVRDM-XBZKGDHESA-N
• XLogP: 5.59
• TPSA: 193.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.02
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[[10-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-10-oxodecanoyl]amino]propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[[10-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-10-oxodecanoyl]amino]propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 174181021) is (2S,4R)-4-hydroxy-1-[(2S)-2-[[10-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-10-oxodecanoyl]amino]propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(2S)-2-[[10-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-10-oxodecanoyl]amino]propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2S)-2-[[10-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-10-oxodecanoyl]amino]propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C)NC(=O)CCCCCCCCC(=O)N2CC(c3cc4cc(-c5ccccc5O)nnc4[nH]3)C2)cc1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2S)-2-[[10-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-10-oxodecanoyl]amino]propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is WRAGHFAKZIVRDM-XBZKGDHESA-N. The full InChI is InChI=1S/C44H52N8O6S/c1-27-41(59-26-46-27)30-17-15-29(16-18-30)22-45-43(57)37-21-33(53)25-52(37)44(58)28(2)47-39(55)13-7-5-3-4-6-8-14-40(56)51-23-32(24-51)35-19-31-20-36(49-50-42(31)48-35)34-11-9-10-12-38(34)54/h9-12,15-20,26,28,32-33,37,53-54H,3-8,13-14,21-25H2,1-2H3,(H,45,57)(H,47,55)(H,48,50)/t28-,33+,37-/m0/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[(2S)-2-[[10-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-10-oxodecanoyl]amino]propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-1-[(2S)-2-[[10-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-10-oxodecanoyl]amino]propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 821.02 g/mol, XLogP of 5.59, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[(2S)-2-[[10-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-10-oxodecanoyl]amino]propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 174181021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).