(2S,4R)-1-[3,3-dimethyl-2-[[2-[2-[2-[2-[2-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C46H61N9O9 — CID 134481592

About (2S,4R)-1-[3,3-dimethyl-2-[[2-[2-[2-[2-[2-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[3,3-dimethyl-2-[[2-[2-[2-[2-[2-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 134481592) has the molecular formula C46H61N9O9 and a molecular weight of 884.05 g/mol. Its IUPAC name is (2S,4R)-1-[3,3-dimethyl-2-[[2-[2-[2-[2-[2-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[3,3-dimethyl-2-[[2-[2-[2-[2-[2-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 134481592
• Molecular Formula: C46H61N9O9
• Molecular Weight: 884.05 g/mol
• Exact Mass: 883.46
• IUPAC Name: (2S,4R)-1-[3,3-dimethyl-2-[[2-[2-[2-[2-[2-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncoc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)COCCOCCOCCOCCN2CCN(c3ccn4c(n3)nc3ccccc34)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C46H61N9O9/c1-32-41(64-31-48-32)34-11-9-33(10-12-34)28-47-43(58)38-27-35(56)29-55(38)44(59)42(46(2,3)4)51-40(57)30-63-26-25-62-24-23-61-22-21-60-20-19-52-15-17-53(18-16-52)39-13-14-54-37-8-6-5-7-36(37)49-45(54)50-39/h5-14,31,35,38,42,56H,15-30H2,1-4H3,(H,47,58)(H,51,57)/t35-,38+,42?/m1/s1
• InChIKey: VPMFLWYPHFHVJS-BPEUEZANSA-N
• XLogP: 2.84
• TPSA: 198.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.05
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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-[3,3-dimethyl-2-[[2-[2-[2-[2-[2-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[3,3-dimethyl-2-[[2-[2-[2-[2-[2-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 134481592) is (2S,4R)-1-[3,3-dimethyl-2-[[2-[2-[2-[2-[2-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[3,3-dimethyl-2-[[2-[2-[2-[2-[2-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[3,3-dimethyl-2-[[2-[2-[2-[2-[2-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncoc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)COCCOCCOCCOCCN2CCN(c3ccn4c(n3)nc3ccccc34)CC2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[3,3-dimethyl-2-[[2-[2-[2-[2-[2-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is VPMFLWYPHFHVJS-BPEUEZANSA-N. The full InChI is InChI=1S/C46H61N9O9/c1-32-41(64-31-48-32)34-11-9-33(10-12-34)28-47-43(58)38-27-35(56)29-55(38)44(59)42(46(2,3)4)51-40(57)30-63-26-25-62-24-23-61-22-21-60-20-19-52-15-17-53(18-16-52)39-13-14-54-37-8-6-5-7-36(37)49-45(54)50-39/h5-14,31,35,38,42,56H,15-30H2,1-4H3,(H,47,58)(H,51,57)/t35-,38+,42?/m1/s1.

What are the key properties of (2S,4R)-1-[3,3-dimethyl-2-[[2-[2-[2-[2-[2-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[3,3-dimethyl-2-[[2-[2-[2-[2-[2-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 884.05 g/mol, XLogP of 2.84, 21 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[3,3-dimethyl-2-[[2-[2-[2-[2-[2-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134481592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).