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

C48H61N9O6S — CID 174181548

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

(2S,4R)-4-hydroxy-1-[(2S)-2-[8-[[3-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-3-oxopropyl]amino]octanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 174181548) has the molecular formula C48H61N9O6S and a molecular weight of 892.14 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-2-[8-[[3-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-3-oxopropyl]amino]octanoylamino]-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-[(2S)-2-[8-[[3-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-3-oxopropyl]amino]octanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 174181548
• Molecular Formula: C48H61N9O6S
• Molecular Weight: 892.14 g/mol
• Exact Mass: 891.45
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[8-[[3-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-3-oxopropyl]amino]octanoylamino]-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@@H](NC(=O)CCCCCCCNCCC(=O)N2CC(c3cc4cc(-c5ccccc5O)nnc4[nH]3)C2)C(C)(C)C)cc1
• InChI: InChI=1S/C48H61N9O6S/c1-30-43(64-29-51-30)32-17-15-31(16-18-32)25-50-46(62)39-24-35(58)28-57(39)47(63)44(48(2,3)4)53-41(60)14-8-6-5-7-11-20-49-21-19-42(61)56-26-34(27-56)37-22-33-23-38(54-55-45(33)52-37)36-12-9-10-13-40(36)59/h9-10,12-13,15-18,22-23,29,34-35,39,44,49,58-59H,5-8,11,14,19-21,24-28H2,1-4H3,(H,50,62)(H,52,55)(H,53,60)/t35-,39+,44-/m1/s1
• InChIKey: OXADBTYEOIFUIN-PZBUJYQLSA-N
• XLogP: 5.82
• TPSA: 205.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	892.14
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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-[8-[[3-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-3-oxopropyl]amino]octanoylamino]-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-[(2S)-2-[8-[[3-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-3-oxopropyl]amino]octanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 174181548) is (2S,4R)-4-hydroxy-1-[(2S)-2-[8-[[3-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-3-oxopropyl]amino]octanoylamino]-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-[(2S)-2-[8-[[3-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-3-oxopropyl]amino]octanoylamino]-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-[(2S)-2-[8-[[3-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-3-oxopropyl]amino]octanoylamino]-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@@H](NC(=O)CCCCCCCNCCC(=O)N2CC(c3cc4cc(-c5ccccc5O)nnc4[nH]3)C2)C(C)(C)C)cc1.

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

The InChIKey is OXADBTYEOIFUIN-PZBUJYQLSA-N. The full InChI is InChI=1S/C48H61N9O6S/c1-30-43(64-29-51-30)32-17-15-31(16-18-32)25-50-46(62)39-24-35(58)28-57(39)47(63)44(48(2,3)4)53-41(60)14-8-6-5-7-11-20-49-21-19-42(61)56-26-34(27-56)37-22-33-23-38(54-55-45(33)52-37)36-12-9-10-13-40(36)59/h9-10,12-13,15-18,22-23,29,34-35,39,44,49,58-59H,5-8,11,14,19-21,24-28H2,1-4H3,(H,50,62)(H,52,55)(H,53,60)/t35-,39+,44-/m1/s1.

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

(2S,4R)-4-hydroxy-1-[(2S)-2-[8-[[3-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-3-oxopropyl]amino]octanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 892.14 g/mol, XLogP of 5.82, 19 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[(2S)-2-[8-[[3-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-3-oxopropyl]amino]octanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 174181548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).