(2S,4R)-1-[(2S)-4-amino-3-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-tert-butyl-4-oxobutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C35H53N5O10S — CID 167380388

About (2S,4R)-1-[(2S)-4-amino-3-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-tert-butyl-4-oxobutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-4-amino-3-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-tert-butyl-4-oxobutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 167380388) has the molecular formula C35H53N5O10S and a molecular weight of 735.90 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-4-amino-3-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-tert-butyl-4-oxobutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-4-amino-3-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-tert-butyl-4-oxobutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 167380388
• Molecular Formula: C35H53N5O10S
• Molecular Weight: 735.90 g/mol
• Exact Mass: 735.35
• IUPAC Name: (2S,4R)-1-[(2S)-4-amino-3-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-tert-butyl-4-oxobutanoyl]-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](C(OCCOCCOCCOCCOCCC(N)=O)C(N)=O)C(C)(C)C)cc1
• InChI: InChI=1S/C35H53N5O10S/c1-23-31(51-22-39-23)25-7-5-24(6-8-25)20-38-33(44)27-19-26(41)21-40(27)34(45)29(35(2,3)4)30(32(37)43)50-18-17-49-16-15-48-14-13-47-12-11-46-10-9-28(36)42/h5-8,22,26-27,29-30,41H,9-21H2,1-4H3,(H2,36,42)(H2,37,43)(H,38,44)/t26-,27+,29+,30?/m1/s1
• InChIKey: MGEFQTIUKATHDA-XLUHJFMMSA-N
• XLogP: 1.17
• TPSA: 214.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.90
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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)-4-amino-3-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-tert-butyl-4-oxobutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-4-amino-3-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-tert-butyl-4-oxobutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 167380388) is (2S,4R)-1-[(2S)-4-amino-3-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-tert-butyl-4-oxobutanoyl]-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)-4-amino-3-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-tert-butyl-4-oxobutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-4-amino-3-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-tert-butyl-4-oxobutanoyl]-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](C(OCCOCCOCCOCCOCCC(N)=O)C(N)=O)C(C)(C)C)cc1.

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

The InChIKey is MGEFQTIUKATHDA-XLUHJFMMSA-N. The full InChI is InChI=1S/C35H53N5O10S/c1-23-31(51-22-39-23)25-7-5-24(6-8-25)20-38-33(44)27-19-26(41)21-40(27)34(45)29(35(2,3)4)30(32(37)43)50-18-17-49-16-15-48-14-13-47-12-11-46-10-9-28(36)42/h5-8,22,26-27,29-30,41H,9-21H2,1-4H3,(H2,36,42)(H2,37,43)(H,38,44)/t26-,27+,29+,30?/m1/s1.

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

(2S,4R)-1-[(2S)-4-amino-3-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-tert-butyl-4-oxobutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 735.90 g/mol, XLogP of 1.17, 23 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-4-amino-3-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-tert-butyl-4-oxobutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167380388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).