(2S,4R)-1-[(2S)-2-[[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-2-[2-[2-(2-aminoethoxy)ethoxy]ethoxymethyl]-2-methylpropoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C41H68N6O11S — CID 171544739

About (2S,4R)-1-[(2S)-2-[[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-2-[2-[2-(2-aminoethoxy)ethoxy]ethoxymethyl]-2-methylpropoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-2-[2-[2-(2-aminoethoxy)ethoxy]ethoxymethyl]-2-methylpropoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 171544739) has the molecular formula C41H68N6O11S and a molecular weight of 853.09 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-2-[2-[2-(2-aminoethoxy)ethoxy]ethoxymethyl]-2-methylpropoxy]acetyl]amino]-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-[[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-2-[2-[2-(2-aminoethoxy)ethoxy]ethoxymethyl]-2-methylpropoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 171544739
• Molecular Formula: C41H68N6O11S
• Molecular Weight: 853.09 g/mol
• Exact Mass: 852.47
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-2-[2-[2-(2-aminoethoxy)ethoxy]ethoxymethyl]-2-methylpropoxy]acetyl]amino]-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)COCC(C)(COCCOCCOCCN)COCCOCCOCCN)C(C)(C)C)cc1
• InChI: InChI=1S/C41H68N6O11S/c1-30-36(59-29-45-30)32-8-6-31(7-9-32)23-44-38(50)34-22-33(48)24-47(34)39(51)37(40(2,3)4)46-35(49)25-58-28-41(5,26-56-20-18-54-16-14-52-12-10-42)27-57-21-19-55-17-15-53-13-11-43/h6-9,29,33-34,37,48H,10-28,42-43H2,1-5H3,(H,44,50)(H,46,49)/t33-,34+,37-/m1/s1
• InChIKey: ATMCYAXNPUHOGH-WYMKREKISA-N
• XLogP: 1.27
• TPSA: 228.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.09
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	5
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)-2-[[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-2-[2-[2-(2-aminoethoxy)ethoxy]ethoxymethyl]-2-methylpropoxy]acetyl]amino]-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-[[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-2-[2-[2-(2-aminoethoxy)ethoxy]ethoxymethyl]-2-methylpropoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 171544739) is (2S,4R)-1-[(2S)-2-[[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-2-[2-[2-(2-aminoethoxy)ethoxy]ethoxymethyl]-2-methylpropoxy]acetyl]amino]-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-[[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-2-[2-[2-(2-aminoethoxy)ethoxy]ethoxymethyl]-2-methylpropoxy]acetyl]amino]-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-[[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-2-[2-[2-(2-aminoethoxy)ethoxy]ethoxymethyl]-2-methylpropoxy]acetyl]amino]-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)COCC(C)(COCCOCCOCCN)COCCOCCOCCN)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-2-[2-[2-(2-aminoethoxy)ethoxy]ethoxymethyl]-2-methylpropoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is ATMCYAXNPUHOGH-WYMKREKISA-N. The full InChI is InChI=1S/C41H68N6O11S/c1-30-36(59-29-45-30)32-8-6-31(7-9-32)23-44-38(50)34-22-33(48)24-47(34)39(51)37(40(2,3)4)46-35(49)25-58-28-41(5,26-56-20-18-54-16-14-52-12-10-42)27-57-21-19-55-17-15-53-13-11-43/h6-9,29,33-34,37,48H,10-28,42-43H2,1-5H3,(H,44,50)(H,46,49)/t33-,34+,37-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-2-[2-[2-(2-aminoethoxy)ethoxy]ethoxymethyl]-2-methylpropoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-2-[2-[2-(2-aminoethoxy)ethoxy]ethoxymethyl]-2-methylpropoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 853.09 g/mol, XLogP of 1.27, 30 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-2-[2-[2-(2-aminoethoxy)ethoxy]ethoxymethyl]-2-methylpropoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171544739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).