(2S,4R)-1-[(2S)-2-[3-[2-[2-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C49H64N6O8S — CID 176877462

About (2S,4R)-1-[(2S)-2-[3-[2-[2-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[3-[2-[2-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 176877462) has the molecular formula C49H64N6O8S and a molecular weight of 897.15 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[3-[2-[2-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[3-[2-[2-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 176877462
• Molecular Formula: C49H64N6O8S
• Molecular Weight: 897.15 g/mol
• Exact Mass: 896.45
• IUPAC Name: (2S,4R)-1-[(2S)-2-[3-[2-[2-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-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@@H](NC(=O)CCOCCOCCOCCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C49H64N6O8S/c1-35-45(64-34-51-35)39-17-15-36(16-18-39)32-50-47(59)41-31-40(56)33-55(41)48(60)46(49(2,3)4)52-42(57)19-25-61-27-29-63-30-28-62-26-20-43(58)53-21-23-54(24-22-53)44(37-11-7-5-8-12-37)38-13-9-6-10-14-38/h5-18,34,40-41,44,46,56H,19-33H2,1-4H3,(H,50,59)(H,52,57)/t40-,41+,46-/m1/s1
• InChIKey: PFBIKKATVDYFNW-KLTWORFWSA-N
• XLogP: 4.99
• TPSA: 162.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.15
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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)-2-[3-[2-[2-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[3-[2-[2-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 176877462) is (2S,4R)-1-[(2S)-2-[3-[2-[2-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-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-[(2S)-2-[3-[2-[2-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[3-[2-[2-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-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@@H](NC(=O)CCOCCOCCOCCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[3-[2-[2-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is PFBIKKATVDYFNW-KLTWORFWSA-N. The full InChI is InChI=1S/C49H64N6O8S/c1-35-45(64-34-51-35)39-17-15-36(16-18-39)32-50-47(59)41-31-40(56)33-55(41)48(60)46(49(2,3)4)52-42(57)19-25-61-27-29-63-30-28-62-26-20-43(58)53-21-23-54(24-22-53)44(37-11-7-5-8-12-37)38-13-9-6-10-14-38/h5-18,34,40-41,44,46,56H,19-33H2,1-4H3,(H,50,59)(H,52,57)/t40-,41+,46-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[3-[2-[2-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[3-[2-[2-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 897.15 g/mol, XLogP of 4.99, 21 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[3-[2-[2-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 176877462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).