(2S,4R)-1-[(2R)-2-[[2-[2-[2-[2-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C58H68N10O10S — CID 170995426

About (2S,4R)-1-[(2R)-2-[[2-[2-[2-[2-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-2-[[2-[2-[2-[2-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 170995426) has the molecular formula C58H68N10O10S and a molecular weight of 1097.31 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-[[2-[2-[2-[2-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2R)-2-[[2-[2-[2-[2-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 170995426
• Molecular Formula: C58H68N10O10S
• Molecular Weight: 1097.31 g/mol
• Exact Mass: 1096.48
• IUPAC Name: (2S,4R)-1-[(2R)-2-[[2-[2-[2-[2-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-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)COCCOCCOCCNC(=O)CN[C@H]2CCCN(C(=O)c3ccc(-c4ccc5ncc(-c6cc7ccccc7o6)n5n4)cc3)C2)C(C)(C)C)cc1
• InChI: InChI=1S/C58H68N10O10S/c1-37-53(79-36-63-37)40-13-11-38(12-14-40)30-62-55(72)46-29-44(69)34-67(46)57(74)54(58(2,3)4)64-52(71)35-77-27-26-76-25-24-75-23-21-59-51(70)32-60-43-9-7-22-66(33-43)56(73)41-17-15-39(16-18-41)45-19-20-50-61-31-47(68(50)65-45)49-28-42-8-5-6-10-48(42)78-49/h5-6,8,10-20,28,31,36,43-44,46,54,60,69H,7,9,21-27,29-30,32-35H2,1-4H3,(H,59,70)(H,62,72)(H,64,71)/t43-,44+,46-,54-/m0/s1
• InChIKey: NBGPUCSOOFFHTQ-HKNYWAOGSA-N
• XLogP: 5.41
• TPSA: 244.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.31
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-2-[[2-[2-[2-[2-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2R)-2-[[2-[2-[2-[2-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 170995426) is (2S,4R)-1-[(2R)-2-[[2-[2-[2-[2-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2R)-2-[[2-[2-[2-[2-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2R)-2-[[2-[2-[2-[2-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-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)COCCOCCOCCNC(=O)CN[C@H]2CCCN(C(=O)c3ccc(-c4ccc5ncc(-c6cc7ccccc7o6)n5n4)cc3)C2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2R)-2-[[2-[2-[2-[2-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is NBGPUCSOOFFHTQ-HKNYWAOGSA-N. The full InChI is InChI=1S/C58H68N10O10S/c1-37-53(79-36-63-37)40-13-11-38(12-14-40)30-62-55(72)46-29-44(69)34-67(46)57(74)54(58(2,3)4)64-52(71)35-77-27-26-76-25-24-75-23-21-59-51(70)32-60-43-9-7-22-66(33-43)56(73)41-17-15-39(16-18-41)45-19-20-50-61-31-47(68(50)65-45)49-28-42-8-5-6-10-48(42)78-49/h5-6,8,10-20,28,31,36,43-44,46,54,60,69H,7,9,21-27,29-30,32-35H2,1-4H3,(H,59,70)(H,62,72)(H,64,71)/t43-,44+,46-,54-/m0/s1.

What are the key properties of (2S,4R)-1-[(2R)-2-[[2-[2-[2-[2-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2R)-2-[[2-[2-[2-[2-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1097.31 g/mol, XLogP of 5.41, 23 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2R)-2-[[2-[2-[2-[2-[[2-[[(3S)-1-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]benzoyl]piperidin-3-yl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170995426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).