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

C48H62N8O10S — CID 155074560

About (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[4-[5-[(5-methoxy-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]piperazin-1-yl]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-[4-[5-[(5-methoxy-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 155074560) has the molecular formula C48H62N8O10S and a molecular weight of 943.14 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[4-[5-[(5-methoxy-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]piperazin-1-yl]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-[4-[5-[(5-methoxy-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 155074560
• Molecular Formula: C48H62N8O10S
• Molecular Weight: 943.14 g/mol
• Exact Mass: 942.43
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[4-[5-[(5-methoxy-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]piperazin-1-yl]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(CCOCCOCCOCC(=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/C48H62N8O10S/c1-32-43(67-31-51-32)34-8-6-33(7-9-34)26-50-45(59)40-24-36(57)28-56(40)46(60)44(48(2,3)4)53-42(58)30-64-23-22-63-21-20-62-19-18-54-14-16-55(17-15-54)47-52-39-25-37(12-13-41(39)66-47)65-29-35-10-11-38(61-5)27-49-35/h6-13,25,27,31,36,40,44,57H,14-24,26,28-30H2,1-5H3,(H,50,59)(H,53,58)/t36-,40+,44-/m1/s1
• InChIKey: VHYZWGIZGFINOS-OTIWGHMISA-N
• XLogP: 4.22
• TPSA: 203.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.14
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
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)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[4-[5-[(5-methoxy-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]piperazin-1-yl]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-[4-[5-[(5-methoxy-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 155074560) is (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[4-[5-[(5-methoxy-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]piperazin-1-yl]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-[4-[5-[(5-methoxy-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]piperazin-1-yl]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-[4-[5-[(5-methoxy-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]piperazin-1-yl]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(CCOCCOCCOCC(=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-[4-[5-[(5-methoxy-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]piperazin-1-yl]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 VHYZWGIZGFINOS-OTIWGHMISA-N. The full InChI is InChI=1S/C48H62N8O10S/c1-32-43(67-31-51-32)34-8-6-33(7-9-34)26-50-45(59)40-24-36(57)28-56(40)46(60)44(48(2,3)4)53-42(58)30-64-23-22-63-21-20-62-19-18-54-14-16-55(17-15-54)47-52-39-25-37(12-13-41(39)66-47)65-29-35-10-11-38(61-5)27-49-35/h6-13,25,27,31,36,40,44,57H,14-24,26,28-30H2,1-5H3,(H,50,59)(H,53,58)/t36-,40+,44-/m1/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[4-[5-[(5-methoxy-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]piperazin-1-yl]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-[4-[5-[(5-methoxy-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]piperazin-1-yl]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 943.14 g/mol, XLogP of 4.22, 22 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[4-[5-[(5-methoxy-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]piperazin-1-yl]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 155074560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).