(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[2-[4-[5-[(5-methoxy-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C50H66N8O11S — CID 155090698

About (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[2-[4-[5-[(5-methoxy-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[2-[4-[5-[(5-methoxy-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 155090698) has the molecular formula C50H66N8O11S and a molecular weight of 987.19 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[2-[4-[5-[(5-methoxy-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]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-[(2S)-2-[[2-[2-[2-[2-[2-[4-[5-[(5-methoxy-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 155090698
• Molecular Formula: C50H66N8O11S
• Molecular Weight: 987.19 g/mol
• Exact Mass: 986.46
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[2-[4-[5-[(5-methoxy-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: COc1ccc(COc2ccc3oc(N4CCN(CCOCCOCCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)CC4)nc3c2)nc1
• InChI: InChI=1S/C50H66N8O11S/c1-34-45(70-33-53-34)36-8-6-35(7-9-36)28-52-47(61)42-26-38(59)30-58(42)48(62)46(50(2,3)4)55-44(60)32-67-25-24-66-23-22-65-21-20-64-19-18-56-14-16-57(17-15-56)49-54-41-27-39(12-13-43(41)69-49)68-31-37-10-11-40(63-5)29-51-37/h6-13,27,29,33,38,42,46,59H,14-26,28,30-32H2,1-5H3,(H,52,61)(H,55,60)/t38-,42+,46-/m1/s1
• InChIKey: SOZVQNBSCHJWEL-GJNBPEKBSA-N
• XLogP: 4.24
• TPSA: 212.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.19
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

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-[[2-[2-[2-[2-[2-[4-[5-[(5-methoxy-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]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-[(2S)-2-[[2-[2-[2-[2-[2-[4-[5-[(5-methoxy-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 155090698) is (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[2-[4-[5-[(5-methoxy-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]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-[(2S)-2-[[2-[2-[2-[2-[2-[4-[5-[(5-methoxy-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]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-[(2S)-2-[[2-[2-[2-[2-[2-[4-[5-[(5-methoxy-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is COc1ccc(COc2ccc3oc(N4CCN(CCOCCOCCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)CC4)nc3c2)nc1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[2-[4-[5-[(5-methoxy-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is SOZVQNBSCHJWEL-GJNBPEKBSA-N. The full InChI is InChI=1S/C50H66N8O11S/c1-34-45(70-33-53-34)36-8-6-35(7-9-36)28-52-47(61)42-26-38(59)30-58(42)48(62)46(50(2,3)4)55-44(60)32-67-25-24-66-23-22-65-21-20-64-19-18-56-14-16-57(17-15-56)49-54-41-27-39(12-13-43(41)69-49)68-31-37-10-11-40(63-5)29-51-37/h6-13,27,29,33,38,42,46,59H,14-26,28,30-32H2,1-5H3,(H,52,61)(H,55,60)/t38-,42+,46-/m1/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[2-[4-[5-[(5-methoxy-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[2-[4-[5-[(5-methoxy-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 987.19 g/mol, XLogP of 4.24, 25 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[2-[4-[5-[(5-methoxy-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155090698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).