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

C40H57N5O7S — CID 175820139

About (2S,4R)-1-[(2S)-2-[3-[2-[3-(1-adamantylamino)-3-oxopropoxy]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-[3-(1-adamantylamino)-3-oxopropoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 175820139) has the molecular formula C40H57N5O7S and a molecular weight of 751.99 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[3-[2-[3-(1-adamantylamino)-3-oxopropoxy]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-[3-(1-adamantylamino)-3-oxopropoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 175820139
• Molecular Formula: C40H57N5O7S
• Molecular Weight: 751.99 g/mol
• Exact Mass: 751.40
• IUPAC Name: (2S,4R)-1-[(2S)-2-[3-[2-[3-(1-adamantylamino)-3-oxopropoxy]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)CCOCCOCCC(=O)NC23CC4CC(CC(C4)C2)C3)C(C)(C)C)cc1
• InChI: InChI=1S/C40H57N5O7S/c1-25-35(53-24-42-25)30-7-5-26(6-8-30)22-41-37(49)32-18-31(46)23-45(32)38(50)36(39(2,3)4)43-33(47)9-11-51-13-14-52-12-10-34(48)44-40-19-27-15-28(20-40)17-29(16-27)21-40/h5-8,24,27-29,31-32,36,46H,9-23H2,1-4H3,(H,41,49)(H,43,47)(H,44,48)/t27?,28?,29?,31-,32+,36-,40?/m1/s1
• InChIKey: JPXWOIWPYIKYIR-CNPGJOMQSA-N
• XLogP: 4.13
• TPSA: 159.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	751.99
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[3-(1-adamantylamino)-3-oxopropoxy]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-[3-(1-adamantylamino)-3-oxopropoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 175820139) is (2S,4R)-1-[(2S)-2-[3-[2-[3-(1-adamantylamino)-3-oxopropoxy]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-[3-(1-adamantylamino)-3-oxopropoxy]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-[3-(1-adamantylamino)-3-oxopropoxy]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)CCOCCOCCC(=O)NC23CC4CC(CC(C4)C2)C3)C(C)(C)C)cc1.

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

The InChIKey is JPXWOIWPYIKYIR-CNPGJOMQSA-N. The full InChI is InChI=1S/C40H57N5O7S/c1-25-35(53-24-42-25)30-7-5-26(6-8-30)22-41-37(49)32-18-31(46)23-45(32)38(50)36(39(2,3)4)43-33(47)9-11-51-13-14-52-12-10-34(48)44-40-19-27-15-28(20-40)17-29(16-27)21-40/h5-8,24,27-29,31-32,36,46H,9-23H2,1-4H3,(H,41,49)(H,43,47)(H,44,48)/t27?,28?,29?,31-,32+,36-,40?/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[3-[2-[3-(1-adamantylamino)-3-oxopropoxy]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-[3-(1-adamantylamino)-3-oxopropoxy]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 751.99 g/mol, XLogP of 4.13, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[3-[2-[3-(1-adamantylamino)-3-oxopropoxy]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 175820139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).