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

C44H55N9O8S — CID 134481781

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

(2S,4R)-1-[3,3-dimethyl-2-[[2-[2-[2-[2-oxo-2-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 134481781) has the molecular formula C44H55N9O8S and a molecular weight of 870.05 g/mol. Its IUPAC name is (2S,4R)-1-[3,3-dimethyl-2-[[2-[2-[2-[2-oxo-2-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[3,3-dimethyl-2-[[2-[2-[2-[2-oxo-2-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 134481781
• Molecular Formula: C44H55N9O8S
• Molecular Weight: 870.05 g/mol
• Exact Mass: 869.39
• IUPAC Name: (2S,4R)-1-[3,3-dimethyl-2-[[2-[2-[2-[2-oxo-2-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-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(NC(=O)COCCOCCOCC(=O)N2CCN(c3ccn4c(n3)nc3ccccc34)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C44H55N9O8S/c1-29-39(62-28-46-29)31-11-9-30(10-12-31)24-45-41(57)35-23-32(54)25-53(35)42(58)40(44(2,3)4)49-37(55)26-60-21-19-59-20-22-61-27-38(56)51-17-15-50(16-18-51)36-13-14-52-34-8-6-5-7-33(34)47-43(52)48-36/h5-14,28,32,35,40,54H,15-27H2,1-4H3,(H,45,57)(H,49,55)/t32-,35+,40?/m1/s1
• InChIKey: FJXCHXJWHUMYMF-RKOOBHPZSA-N
• XLogP: 2.82
• TPSA: 193.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.05
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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

The IUPAC name of (2S,4R)-1-[3,3-dimethyl-2-[[2-[2-[2-[2-oxo-2-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 134481781) is (2S,4R)-1-[3,3-dimethyl-2-[[2-[2-[2-[2-oxo-2-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-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-[3,3-dimethyl-2-[[2-[2-[2-[2-oxo-2-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[3,3-dimethyl-2-[[2-[2-[2-[2-oxo-2-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-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(NC(=O)COCCOCCOCC(=O)N2CCN(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-oxo-2-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is FJXCHXJWHUMYMF-RKOOBHPZSA-N. The full InChI is InChI=1S/C44H55N9O8S/c1-29-39(62-28-46-29)31-11-9-30(10-12-31)24-45-41(57)35-23-32(54)25-53(35)42(58)40(44(2,3)4)49-37(55)26-60-21-19-59-20-22-61-27-38(56)51-17-15-50(16-18-51)36-13-14-52-34-8-6-5-7-33(34)47-43(52)48-36/h5-14,28,32,35,40,54H,15-27H2,1-4H3,(H,45,57)(H,49,55)/t32-,35+,40?/m1/s1.

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

(2S,4R)-1-[3,3-dimethyl-2-[[2-[2-[2-[2-oxo-2-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 870.05 g/mol, XLogP of 2.82, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[3,3-dimethyl-2-[[2-[2-[2-[2-oxo-2-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134481781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).