(2R)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[3-[2-[2-[2-[2-(2-methylpropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid

C46H66F2N6O11 — CID 134175213

About (2R)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[3-[2-[2-[2-[2-(2-methylpropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid

(2R)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[3-[2-[2-[2-[2-(2-methylpropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid (PubChem CID 134175213) has the molecular formula C46H66F2N6O11 and a molecular weight of 917.06 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[3-[2-[2-[2-[2-(2-methylpropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[3-[2-[2-[2-[2-(2-methylpropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid
• PubChem CID: 134175213
• Molecular Formula: C46H66F2N6O11
• Molecular Weight: 917.06 g/mol
• Exact Mass: 916.48
• IUPAC Name: (2R)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[3-[2-[2-[2-[2-(2-methylpropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid
• SMILES: CC(C)C(=O)NCCOCCOCCOCCOCCC(=O)NC[C@@H](NC(=O)[C@@H](N)CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C46H66F2N6O11/c1-31(2)43(58)50-15-18-63-20-22-65-24-23-64-21-19-62-17-14-40(56)51-27-38(45(60)61)52-44(59)37(49)13-16-54(41(57)30-55)42(46(3,4)5)39-25-33(35-26-34(47)11-12-36(35)48)29-53(39)28-32-9-7-6-8-10-32/h6-12,25-26,29,31,37-38,42,55H,13-24,27-28,30,49H2,1-5H3,(H,50,58)(H,51,56)(H,52,59)(H,60,61)/t37-,38+,42-/m0/s1
• InChIKey: CDKFUTLXJKRCNW-PHGZYIHRSA-N
• XLogP: 3.02
• TPSA: 233.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 30
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.06
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	6
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 (2R)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[3-[2-[2-[2-[2-(2-methylpropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid?

The IUPAC name of (2R)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[3-[2-[2-[2-[2-(2-methylpropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid (CID 134175213) is (2R)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[3-[2-[2-[2-[2-(2-methylpropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid.

What is the SMILES notation for (2R)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[3-[2-[2-[2-[2-(2-methylpropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid?

The canonical SMILES for (2R)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[3-[2-[2-[2-[2-(2-methylpropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid is CC(C)C(=O)NCCOCCOCCOCCOCCC(=O)NC[C@@H](NC(=O)[C@@H](N)CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)O.

What is the InChIKey of (2R)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[3-[2-[2-[2-[2-(2-methylpropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid?

The InChIKey is CDKFUTLXJKRCNW-PHGZYIHRSA-N. The full InChI is InChI=1S/C46H66F2N6O11/c1-31(2)43(58)50-15-18-63-20-22-65-24-23-64-21-19-62-17-14-40(56)51-27-38(45(60)61)52-44(59)37(49)13-16-54(41(57)30-55)42(46(3,4)5)39-25-33(35-26-34(47)11-12-36(35)48)29-53(39)28-32-9-7-6-8-10-32/h6-12,25-26,29,31,37-38,42,55H,13-24,27-28,30,49H2,1-5H3,(H,50,58)(H,51,56)(H,52,59)(H,60,61)/t37-,38+,42-/m0/s1.

What are the key properties of (2R)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[3-[2-[2-[2-[2-(2-methylpropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid?

(2R)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[3-[2-[2-[2-[2-(2-methylpropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid has a molecular weight of 917.06 g/mol, XLogP of 3.02, 30 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[3-[2-[2-[2-[2-(2-methylpropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid is sourced from PubChem (CID 134175213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).