(2R)-2-[[(2S)-2-amino-4-[[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-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid

C44H61BrF2N6O11 — CID 166977582

About (2R)-2-[[(2S)-2-amino-4-[[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-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid

(2R)-2-[[(2S)-2-amino-4-[[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-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid (PubChem CID 166977582) has the molecular formula C44H61BrF2N6O11 and a molecular weight of 967.90 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-amino-4-[[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-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-amino-4-[[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-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid
• PubChem CID: 166977582
• Molecular Formula: C44H61BrF2N6O11
• Molecular Weight: 967.90 g/mol
• Exact Mass: 966.35
• IUPAC Name: (2R)-2-[[(2S)-2-amino-4-[[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-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid
• SMILES: CC(C)(C)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)N[C@H](CNC(=O)CCOCCOCCOCCOCCNC(=O)CBr)C(=O)O)C(=O)CO
• InChI: InChI=1S/C44H61BrF2N6O11/c1-44(2,3)41(37-23-31(33-24-32(46)9-10-34(33)47)28-52(37)27-30-7-5-4-6-8-30)53(40(57)29-54)14-11-35(48)42(58)51-36(43(59)60)26-50-38(55)12-15-61-17-19-63-21-22-64-20-18-62-16-13-49-39(56)25-45/h4-10,23-24,28,35-36,41,54H,11-22,25-27,29,48H2,1-3H3,(H,49,56)(H,50,55)(H,51,58)(H,59,60)/t35-,36+,41?/m0/s1
• InChIKey: YERGZEOEOMLISC-SRDJGTHBSA-N
• XLogP: 2.76
• TPSA: 233.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 30
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.90
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-amino-4-[[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-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid?

The IUPAC name of (2R)-2-[[(2S)-2-amino-4-[[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-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid (CID 166977582) is (2R)-2-[[(2S)-2-amino-4-[[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-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid.

What is the SMILES notation for (2R)-2-[[(2S)-2-amino-4-[[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-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid?

The canonical SMILES for (2R)-2-[[(2S)-2-amino-4-[[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-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid is CC(C)(C)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)N[C@H](CNC(=O)CCOCCOCCOCCOCCNC(=O)CBr)C(=O)O)C(=O)CO.

What is the InChIKey of (2R)-2-[[(2S)-2-amino-4-[[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-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid?

The InChIKey is YERGZEOEOMLISC-SRDJGTHBSA-N. The full InChI is InChI=1S/C44H61BrF2N6O11/c1-44(2,3)41(37-23-31(33-24-32(46)9-10-34(33)47)28-52(37)27-30-7-5-4-6-8-30)53(40(57)29-54)14-11-35(48)42(58)51-36(43(59)60)26-50-38(55)12-15-61-17-19-63-21-22-64-20-18-62-16-13-49-39(56)25-45/h4-10,23-24,28,35-36,41,54H,11-22,25-27,29,48H2,1-3H3,(H,49,56)(H,50,55)(H,51,58)(H,59,60)/t35-,36+,41?/m0/s1.

What are the key properties of (2R)-2-[[(2S)-2-amino-4-[[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-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid?

(2R)-2-[[(2S)-2-amino-4-[[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-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid has a molecular weight of 967.90 g/mol, XLogP of 2.76, 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-[[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-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid is sourced from PubChem (CID 166977582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).