(2S,4R)-4-hydroxy-1-[2-[[8-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C45H54N8O6S — CID 174181030

About (2S,4R)-4-hydroxy-1-[2-[[8-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[2-[[8-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 174181030) has the molecular formula C45H54N8O6S and a molecular weight of 835.04 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[2-[[8-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[2-[[8-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 174181030
• Molecular Formula: C45H54N8O6S
• Molecular Weight: 835.04 g/mol
• Exact Mass: 834.39
• IUPAC Name: (2S,4R)-4-hydroxy-1-[2-[[8-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-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(NC(=O)CCCCCCC(=O)N2CC(c3cc4cc(-c5ccccc5O)nnc4[nH]3)C2)C(C)(C)C)cc1
• InChI: InChI=1S/C45H54N8O6S/c1-27-40(60-26-47-27)29-17-15-28(16-18-29)22-46-43(58)36-21-32(54)25-53(36)44(59)41(45(2,3)4)49-38(56)13-7-5-6-8-14-39(57)52-23-31(24-52)34-19-30-20-35(50-51-42(30)48-34)33-11-9-10-12-37(33)55/h9-12,15-20,26,31-32,36,41,54-55H,5-8,13-14,21-25H2,1-4H3,(H,46,58)(H,48,51)(H,49,56)/t32-,36+,41?/m1/s1
• InChIKey: VHBGGCAJYNSXFO-BZDZZPOHSA-N
• XLogP: 5.84
• TPSA: 193.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.04
LogP ≤ 5	5.84
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-[2-[[8-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-hydroxy-1-[2-[[8-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 174181030) is (2S,4R)-4-hydroxy-1-[2-[[8-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-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-[2-[[8-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-hydroxy-1-[2-[[8-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-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(NC(=O)CCCCCCC(=O)N2CC(c3cc4cc(-c5ccccc5O)nnc4[nH]3)C2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[2-[[8-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is VHBGGCAJYNSXFO-BZDZZPOHSA-N. The full InChI is InChI=1S/C45H54N8O6S/c1-27-40(60-26-47-27)29-17-15-28(16-18-29)22-46-43(58)36-21-32(54)25-53(36)44(59)41(45(2,3)4)49-38(56)13-7-5-6-8-14-39(57)52-23-31(24-52)34-19-30-20-35(50-51-42(30)48-34)33-11-9-10-12-37(33)55/h9-12,15-20,26,31-32,36,41,54-55H,5-8,13-14,21-25H2,1-4H3,(H,46,58)(H,48,51)(H,49,56)/t32-,36+,41?/m1/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[2-[[8-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-1-[2-[[8-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 835.04 g/mol, XLogP of 5.84, 15 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-[2-[[8-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 174181030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).