2-[3-[[2-[[4-amino-2-[(2-formamidoacetyl)amino]-4-oxobutanoyl]amino]-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]acetic acid

C40H50F2N8O10 — CID 171621466

About 2-[3-[[2-[[4-amino-2-[(2-formamidoacetyl)amino]-4-oxobutanoyl]amino]-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]acetic acid

2-[3-[[2-[[4-amino-2-[(2-formamidoacetyl)amino]-4-oxobutanoyl]amino]-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]acetic acid (PubChem CID 171621466) has the molecular formula C40H50F2N8O10 and a molecular weight of 840.88 g/mol. Its IUPAC name is 2-[3-[[2-[[4-amino-2-[(2-formamidoacetyl)amino]-4-oxobutanoyl]amino]-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[2-[[4-amino-2-[(2-formamidoacetyl)amino]-4-oxobutanoyl]amino]-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]acetic acid
• PubChem CID: 171621466
• Molecular Formula: C40H50F2N8O10
• Molecular Weight: 840.88 g/mol
• Exact Mass: 840.36
• IUPAC Name: 2-[3-[[2-[[4-amino-2-[(2-formamidoacetyl)amino]-4-oxobutanoyl]amino]-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]acetic acid
• SMILES: CC(C)(C)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCC(NC(=O)C(CC(N)=O)NC(=O)CNC=O)C(=O)NCCC(=O)NCC(=O)O)C(=O)CO
• InChI: InChI=1S/C40H50F2N8O10/c1-40(2,3)37(31-15-25(27-16-26(41)9-10-28(27)42)21-49(31)20-24-7-5-4-6-8-24)50(35(56)22-51)14-12-29(38(59)45-13-11-33(54)46-19-36(57)58)48-39(60)30(17-32(43)53)47-34(55)18-44-23-52/h4-10,15-16,21,23,29-30,37,51H,11-14,17-20,22H2,1-3H3,(H2,43,53)(H,44,52)(H,45,59)(H,46,54)(H,47,55)(H,48,60)(H,57,58)
• InChIKey: VAVJECIXBPFXAK-UHFFFAOYSA-N
• XLogP: 0.08
• TPSA: 271.36 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.88
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-[[4-amino-2-[(2-formamidoacetyl)amino]-4-oxobutanoyl]amino]-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]acetic acid?

The IUPAC name of 2-[3-[[2-[[4-amino-2-[(2-formamidoacetyl)amino]-4-oxobutanoyl]amino]-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]acetic acid (CID 171621466) is 2-[3-[[2-[[4-amino-2-[(2-formamidoacetyl)amino]-4-oxobutanoyl]amino]-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]acetic acid.

What is the SMILES notation for 2-[3-[[2-[[4-amino-2-[(2-formamidoacetyl)amino]-4-oxobutanoyl]amino]-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]acetic acid?

The canonical SMILES for 2-[3-[[2-[[4-amino-2-[(2-formamidoacetyl)amino]-4-oxobutanoyl]amino]-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]acetic acid is CC(C)(C)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCC(NC(=O)C(CC(N)=O)NC(=O)CNC=O)C(=O)NCCC(=O)NCC(=O)O)C(=O)CO.

What is the InChIKey of 2-[3-[[2-[[4-amino-2-[(2-formamidoacetyl)amino]-4-oxobutanoyl]amino]-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]acetic acid?

The InChIKey is VAVJECIXBPFXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50F2N8O10/c1-40(2,3)37(31-15-25(27-16-26(41)9-10-28(27)42)21-49(31)20-24-7-5-4-6-8-24)50(35(56)22-51)14-12-29(38(59)45-13-11-33(54)46-19-36(57)58)48-39(60)30(17-32(43)53)47-34(55)18-44-23-52/h4-10,15-16,21,23,29-30,37,51H,11-14,17-20,22H2,1-3H3,(H2,43,53)(H,44,52)(H,45,59)(H,46,54)(H,47,55)(H,48,60)(H,57,58).

What are the key properties of 2-[3-[[2-[[4-amino-2-[(2-formamidoacetyl)amino]-4-oxobutanoyl]amino]-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]acetic acid?

2-[3-[[2-[[4-amino-2-[(2-formamidoacetyl)amino]-4-oxobutanoyl]amino]-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]acetic acid has a molecular weight of 840.88 g/mol, XLogP of 0.08, 23 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[2-[[4-amino-2-[(2-formamidoacetyl)amino]-4-oxobutanoyl]amino]-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]acetic acid is sourced from PubChem (CID 171621466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).