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

C28H35F2N3O4 — CID 135183326

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

(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(1,2-dihydroxyethyl)amino]butanoic acid (PubChem CID 135183326) has the molecular formula C28H35F2N3O4 and a molecular weight of 515.60 g/mol. Its IUPAC name is (2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(1,2-dihydroxyethyl)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]-(1,2-dihydroxyethyl)amino]butanoic acid
• PubChem CID: 135183326
• Molecular Formula: C28H35F2N3O4
• Molecular Weight: 515.60 g/mol
• Exact Mass: 515.26
• IUPAC Name: (2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(1,2-dihydroxyethyl)amino]butanoic acid
• SMILES: CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)O)C(O)CO
• InChI: InChI=1S/C28H35F2N3O4/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/h4-10,13-14,16,23,25-26,34-35H,11-12,15,17,31H2,1-3H3,(H,36,37)/t23-,25?,26-/m0/s1
• InChIKey: AIKANHCPWYUNAM-RRLIAEKXSA-N
• XLogP: 3.98
• TPSA: 111.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.60
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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]-(1,2-dihydroxyethyl)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]-(1,2-dihydroxyethyl)amino]butanoic acid (CID 135183326) is (2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(1,2-dihydroxyethyl)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]-(1,2-dihydroxyethyl)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]-(1,2-dihydroxyethyl)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]-(1,2-dihydroxyethyl)amino]butanoic acid?

The InChIKey is AIKANHCPWYUNAM-RRLIAEKXSA-N. The full InChI is InChI=1S/C28H35F2N3O4/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/h4-10,13-14,16,23,25-26,34-35H,11-12,15,17,31H2,1-3H3,(H,36,37)/t23-,25?,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]-(1,2-dihydroxyethyl)amino]butanoic acid?

(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(1,2-dihydroxyethyl)amino]butanoic acid has a molecular weight of 515.60 g/mol, XLogP of 3.98, 11 rotatable bonds, 4 hydrogen bond donors, and 6 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]-(1,2-dihydroxyethyl)amino]butanoic acid is sourced from PubChem (CID 135183326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).