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

C33H40F2N4O7 — CID 130469316

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

(2R)-2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]pentanedioic acid (PubChem CID 130469316) has the molecular formula C33H40F2N4O7 and a molecular weight of 642.70 g/mol. Its IUPAC name is (2R)-2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]pentanedioic acid
• PubChem CID: 130469316
• Molecular Formula: C33H40F2N4O7
• Molecular Weight: 642.70 g/mol
• Exact Mass: 642.29
• IUPAC Name: (2R)-2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]pentanedioic acid
• SMILES: CC(C)(C)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCC(N)C(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)CO
• InChI: InChI=1S/C33H40F2N4O7/c1-33(2,3)30(39(28(41)19-40)14-13-25(36)31(44)37-26(32(45)46)11-12-29(42)43)27-15-21(23-16-22(34)9-10-24(23)35)18-38(27)17-20-7-5-4-6-8-20/h4-10,15-16,18,25-26,30,40H,11-14,17,19,36H2,1-3H3,(H,37,44)(H,42,43)(H,45,46)/t25?,26-,30?/m1/s1
• InChIKey: YNAWYQUAVSBSDH-RNTQYEQUSA-N
• XLogP: 3.54
• TPSA: 175.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.70
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]pentanedioic acid (CID 130469316) is (2R)-2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]pentanedioic acid.

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

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

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

The InChIKey is YNAWYQUAVSBSDH-RNTQYEQUSA-N. The full InChI is InChI=1S/C33H40F2N4O7/c1-33(2,3)30(39(28(41)19-40)14-13-25(36)31(44)37-26(32(45)46)11-12-29(42)43)27-15-21(23-16-22(34)9-10-24(23)35)18-38(27)17-20-7-5-4-6-8-20/h4-10,15-16,18,25-26,30,40H,11-14,17,19,36H2,1-3H3,(H,37,44)(H,42,43)(H,45,46)/t25?,26-,30?/m1/s1.

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

(2R)-2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]pentanedioic acid has a molecular weight of 642.70 g/mol, XLogP of 3.54, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]pentanedioic acid is sourced from PubChem (CID 130469316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).