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

C36H45F2N5O8 — CID 130469491

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

2-[3-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid (PubChem CID 130469491) has the molecular formula C36H45F2N5O8 and a molecular weight of 713.78 g/mol. Its IUPAC name is 2-[3-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[3-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid
• PubChem CID: 130469491
• Molecular Formula: C36H45F2N5O8
• Molecular Weight: 713.78 g/mol
• Exact Mass: 713.32
• IUPAC Name: 2-[3-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid
• SMILES: CC(C)(C)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCC(N)C(=O)NCCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)CO
• InChI: InChI=1S/C36H45F2N5O8/c1-36(2,3)33(29-17-23(25-18-24(37)9-10-26(25)38)20-42(29)19-22-7-5-4-6-8-22)43(31(46)21-44)16-14-27(39)34(49)40-15-13-30(45)41-28(35(50)51)11-12-32(47)48/h4-10,17-18,20,27-28,33,44H,11-16,19,21,39H2,1-3H3,(H,40,49)(H,41,45)(H,47,48)(H,50,51)
• InChIKey: IPQGHUWDCQTNBL-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 204.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.78
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[3-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid (CID 130469491) is 2-[3-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid.

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

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

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

The InChIKey is IPQGHUWDCQTNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45F2N5O8/c1-36(2,3)33(29-17-23(25-18-24(37)9-10-26(25)38)20-42(29)19-22-7-5-4-6-8-22)43(31(46)21-44)16-14-27(39)34(49)40-15-13-30(45)41-28(35(50)51)11-12-32(47)48/h4-10,17-18,20,27-28,33,44H,11-16,19,21,39H2,1-3H3,(H,40,49)(H,41,45)(H,47,48)(H,50,51).

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

2-[3-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid has a molecular weight of 713.78 g/mol, XLogP of 3.05, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid is sourced from PubChem (CID 130469491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).