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

C47H61N9O10 — CID 134481498

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

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-oxo-2-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 134481498) has the molecular formula C47H61N9O10 and a molecular weight of 912.06 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-oxo-2-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-oxo-2-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 134481498
• Molecular Formula: C47H61N9O10
• Molecular Weight: 912.06 g/mol
• Exact Mass: 911.45
• IUPAC Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-oxo-2-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncoc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCC(=O)N2CCN(c3ccn4c(n3)nc3ccccc34)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C47H61N9O10/c1-31(33-10-12-34(13-11-33)42-32(2)48-30-66-42)49-44(60)38-26-35(57)27-56(38)45(61)43(47(3,4)5)52-40(58)28-64-24-22-62-20-21-63-23-25-65-29-41(59)54-18-16-53(17-19-54)39-14-15-55-37-9-7-6-8-36(37)50-46(55)51-39/h6-15,30-31,35,38,43,57H,16-29H2,1-5H3,(H,49,60)(H,52,58)/t31-,35+,38-,43+/m0/s1
• InChIKey: INHKIMHBSOOXJZ-SUNRXTGUSA-N
• XLogP: 2.93
• TPSA: 215.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.06
LogP ≤ 5	2.93
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-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-oxo-2-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-oxo-2-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 134481498) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-oxo-2-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-oxo-2-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncoc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCC(=O)N2CCN(c3ccn4c(n3)nc3ccccc34)CC2)C(C)(C)C)cc1.

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

The InChIKey is INHKIMHBSOOXJZ-SUNRXTGUSA-N. The full InChI is InChI=1S/C47H61N9O10/c1-31(33-10-12-34(13-11-33)42-32(2)48-30-66-42)49-44(60)38-26-35(57)27-56(38)45(61)43(47(3,4)5)52-40(58)28-64-24-22-62-20-21-63-23-25-65-29-41(59)54-18-16-53(17-19-54)39-14-15-55-37-9-7-6-8-36(37)50-46(55)51-39/h6-15,30-31,35,38,43,57H,16-29H2,1-5H3,(H,49,60)(H,52,58)/t31-,35+,38-,43+/m0/s1.

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

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-oxo-2-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 912.06 g/mol, XLogP of 2.93, 20 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-oxo-2-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134481498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).