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

C28H33F2N3O4 — CID 121428654

IUPAC(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoic acid
SMILESCC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)O)C(=O)CO
InChIInChI=1S/C28H33F2N3O4/c1-28(2,3)26(33(25(35)17-34)12-11-23(31)27(36)37)24-13-19(21-14-20(29)9-10-22(21)30)16-32(24)15-18-7-5-4-6-8-18/h4-10,13-14,16,23,26,34H,11-12,15,17,31H2,1-3H3,(H,36,37)/t23-,26-/m0/s1
InChIKeyYXXZSDCCAYTVDL-OZXSUGGESA-N
MW513.59 g/mol
LogP4.19
Rot. Bonds10

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

(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoic acid (PubChem CID 121428654) has the molecular formula C28H33F2N3O4 and a molecular weight of 513.59 g/mol. Its IUPAC name is (2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoic acid
PubChem CID121428654
Molecular FormulaC28H33F2N3O4
Molecular Weight513.59 g/mol
Exact Mass513.24
IUPAC Name(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoic acid
SMILESCC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)O)C(=O)CO
InChIInChI=1S/C28H33F2N3O4/c1-28(2,3)26(33(25(35)17-34)12-11-23(31)27(36)37)24-13-19(21-14-20(29)9-10-22(21)30)16-32(24)15-18-7-5-4-6-8-18/h4-10,13-14,16,23,26,34H,11-12,15,17,31H2,1-3H3,(H,36,37)/t23-,26-/m0/s1
InChIKeyYXXZSDCCAYTVDL-OZXSUGGESA-N
XLogP4.19
TPSA108.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoic acid (CID 121428654) is (2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoic acid is CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)O)C(=O)CO.
What is the InChIKey of (2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoic acid?
The InChIKey is YXXZSDCCAYTVDL-OZXSUGGESA-N. The full InChI is InChI=1S/C28H33F2N3O4/c1-28(2,3)26(33(25(35)17-34)12-11-23(31)27(36)37)24-13-19(21-14-20(29)9-10-22(21)30)16-32(24)15-18-7-5-4-6-8-18/h4-10,13-14,16,23,26,34H,11-12,15,17,31H2,1-3H3,(H,36,37)/t23-,26-/m0/s1.
What are the key properties of (2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoic acid?
(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoic acid has a molecular weight of 513.59 g/mol, XLogP of 4.19, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoic acid is sourced from PubChem (CID 121428654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).