3-[2-[2-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoic acid

C34H49N3O10S — CID 162470362

About 3-[2-[2-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 162470362) has the molecular formula C34H49N3O10S and a molecular weight of 691.84 g/mol. Its IUPAC name is 3-[2-[2-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoic acid
• PubChem CID: 162470362
• Molecular Formula: C34H49N3O10S
• Molecular Weight: 691.84 g/mol
• Exact Mass: 691.31
• IUPAC Name: 3-[2-[2-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoic acid
• SMILES: Cc1ncsc1-c1ccc(CC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCC(=O)O)C(C)(C)C)cc1
• InChI: InChI=1S/C34H49N3O10S/c1-23-31(48-22-35-23)25-7-5-24(6-8-25)19-28(39)27-20-26(38)21-37(27)33(43)32(34(2,3)4)36-29(40)9-11-44-13-15-46-17-18-47-16-14-45-12-10-30(41)42/h5-8,22,26-27,32,38H,9-21H2,1-4H3,(H,36,40)(H,41,42)/t26-,27+,32-/m1/s1
• InChIKey: IWVOUNAHFJNIFP-BZNBAONSSA-N
• XLogP: 2.65
• TPSA: 173.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.84
LogP ≤ 5	2.65
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 3-[2-[2-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[2-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 162470362) is 3-[2-[2-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[2-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[2-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoic acid is Cc1ncsc1-c1ccc(CC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCC(=O)O)C(C)(C)C)cc1.

What is the InChIKey of 3-[2-[2-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

The InChIKey is IWVOUNAHFJNIFP-BZNBAONSSA-N. The full InChI is InChI=1S/C34H49N3O10S/c1-23-31(48-22-35-23)25-7-5-24(6-8-25)19-28(39)27-20-26(38)21-37(27)33(43)32(34(2,3)4)36-29(40)9-11-44-13-15-46-17-18-47-16-14-45-12-10-30(41)42/h5-8,22,26-27,32,38H,9-21H2,1-4H3,(H,36,40)(H,41,42)/t26-,27+,32-/m1/s1.

What are the key properties of 3-[2-[2-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

3-[2-[2-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 691.84 g/mol, XLogP of 2.65, 21 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 162470362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).