(2S)-3-[4-[6-[3-[(5Z)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]hexanoylamino]phenyl]-2-methylpropanoic acid

C30H37BF2N4O4 — CID 11757661

About (2S)-3-[4-[6-[3-[(5Z)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]hexanoylamino]phenyl]-2-methylpropanoic acid

(2S)-3-[4-[6-[3-[(5Z)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]hexanoylamino]phenyl]-2-methylpropanoic acid (PubChem CID 11757661) has the molecular formula C30H37BF2N4O4 and a molecular weight of 566.46 g/mol. Its IUPAC name is (2S)-3-[4-[6-[3-[(5Z)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]hexanoylamino]phenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[6-[3-[(5Z)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]hexanoylamino]phenyl]-2-methylpropanoic acid
• PubChem CID: 11757661
• Molecular Formula: C30H37BF2N4O4
• Molecular Weight: 566.46 g/mol
• Exact Mass: 566.29
• IUPAC Name: (2S)-3-[4-[6-[3-[(5Z)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]hexanoylamino]phenyl]-2-methylpropanoic acid
• SMILES: Cc1cc(C)n(B(F)F)c1/C=C1/C=CC(CCC(=O)NCCCCCC(=O)Nc2ccc(C[C@H](C)C(=O)O)cc2)=N1
• InChI: InChI=1S/C30H37BF2N4O4/c1-20-17-22(3)37(31(32)33)27(20)19-26-13-12-24(35-26)14-15-28(38)34-16-6-4-5-7-29(39)36-25-10-8-23(9-11-25)18-21(2)30(40)41/h8-13,17,19,21H,4-7,14-16,18H2,1-3H3,(H,34,38)(H,36,39)(H,40,41)/b26-19-/t21-/m0/s1
• InChIKey: RVJBQPILKTUFOV-UZPCJBMISA-N
• XLogP: 5.59
• TPSA: 112.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.46
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[6-[3-[(5Z)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]hexanoylamino]phenyl]-2-methylpropanoic acid?

The IUPAC name of (2S)-3-[4-[6-[3-[(5Z)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]hexanoylamino]phenyl]-2-methylpropanoic acid (CID 11757661) is (2S)-3-[4-[6-[3-[(5Z)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]hexanoylamino]phenyl]-2-methylpropanoic acid.

What is the SMILES notation for (2S)-3-[4-[6-[3-[(5Z)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]hexanoylamino]phenyl]-2-methylpropanoic acid?

The canonical SMILES for (2S)-3-[4-[6-[3-[(5Z)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]hexanoylamino]phenyl]-2-methylpropanoic acid is Cc1cc(C)n(B(F)F)c1/C=C1/C=CC(CCC(=O)NCCCCCC(=O)Nc2ccc(C[C@H](C)C(=O)O)cc2)=N1.

What is the InChIKey of (2S)-3-[4-[6-[3-[(5Z)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]hexanoylamino]phenyl]-2-methylpropanoic acid?

The InChIKey is RVJBQPILKTUFOV-UZPCJBMISA-N. The full InChI is InChI=1S/C30H37BF2N4O4/c1-20-17-22(3)37(31(32)33)27(20)19-26-13-12-24(35-26)14-15-28(38)34-16-6-4-5-7-29(39)36-25-10-8-23(9-11-25)18-21(2)30(40)41/h8-13,17,19,21H,4-7,14-16,18H2,1-3H3,(H,34,38)(H,36,39)(H,40,41)/b26-19-/t21-/m0/s1.

What are the key properties of (2S)-3-[4-[6-[3-[(5Z)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]hexanoylamino]phenyl]-2-methylpropanoic acid?

(2S)-3-[4-[6-[3-[(5Z)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]hexanoylamino]phenyl]-2-methylpropanoic acid has a molecular weight of 566.46 g/mol, XLogP of 5.59, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[6-[3-[(5Z)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]hexanoylamino]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 11757661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).