3-amino-N-[3-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]-2,2-dimethylpropyl]-2-hydroxy-4-phenylmethoxybutanamide

C26H36F2N4O4 — CID 56650590

IUPAC3-amino-N-[3-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]-2,2-dimethylpropyl]-2-hydroxy-4-phenylmethoxybutanamide
SMILESCC(C)(CNC(=O)CC(N)Cc1cc(F)ccc1F)CNC(=O)C(O)C(N)COCc1ccccc1
InChIInChI=1S/C26H36F2N4O4/c1-26(2,15-31-23(33)12-20(29)11-18-10-19(27)8-9-21(18)28)16-32-25(35)24(34)22(30)14-36-13-17-6-4-3-5-7-17/h3-10,20,22,24,34H,11-16,29-30H2,1-2H3,(H,31,33)(H,32,35)
InChIKeyAEMNGHOCHJIYNM-UHFFFAOYSA-N
MW506.59 g/mol
LogP1.39
Rot. Bonds14

About 3-amino-N-[3-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]-2,2-dimethylpropyl]-2-hydroxy-4-phenylmethoxybutanamide

3-amino-N-[3-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]-2,2-dimethylpropyl]-2-hydroxy-4-phenylmethoxybutanamide (PubChem CID 56650590) has the molecular formula C26H36F2N4O4 and a molecular weight of 506.59 g/mol. Its IUPAC name is 3-amino-N-[3-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]-2,2-dimethylpropyl]-2-hydroxy-4-phenylmethoxybutanamide.

Molecular Properties

Compound Name3-amino-N-[3-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]-2,2-dimethylpropyl]-2-hydroxy-4-phenylmethoxybutanamide
PubChem CID56650590
Molecular FormulaC26H36F2N4O4
Molecular Weight506.59 g/mol
Exact Mass506.27
IUPAC Name3-amino-N-[3-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]-2,2-dimethylpropyl]-2-hydroxy-4-phenylmethoxybutanamide
SMILESCC(C)(CNC(=O)CC(N)Cc1cc(F)ccc1F)CNC(=O)C(O)C(N)COCc1ccccc1
InChIInChI=1S/C26H36F2N4O4/c1-26(2,15-31-23(33)12-20(29)11-18-10-19(27)8-9-21(18)28)16-32-25(35)24(34)22(30)14-36-13-17-6-4-3-5-7-17/h3-10,20,22,24,34H,11-16,29-30H2,1-2H3,(H,31,33)(H,32,35)
InChIKeyAEMNGHOCHJIYNM-UHFFFAOYSA-N
XLogP1.39
TPSA139.70 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.59
LogP ≤ 51.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]-2,2-dimethylpropyl]-2-hydroxy-4-phenylmethoxybutanamide?
The IUPAC name of 3-amino-N-[3-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]-2,2-dimethylpropyl]-2-hydroxy-4-phenylmethoxybutanamide (CID 56650590) is 3-amino-N-[3-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]-2,2-dimethylpropyl]-2-hydroxy-4-phenylmethoxybutanamide.
What is the SMILES notation for 3-amino-N-[3-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]-2,2-dimethylpropyl]-2-hydroxy-4-phenylmethoxybutanamide?
The canonical SMILES for 3-amino-N-[3-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]-2,2-dimethylpropyl]-2-hydroxy-4-phenylmethoxybutanamide is CC(C)(CNC(=O)CC(N)Cc1cc(F)ccc1F)CNC(=O)C(O)C(N)COCc1ccccc1.
What is the InChIKey of 3-amino-N-[3-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]-2,2-dimethylpropyl]-2-hydroxy-4-phenylmethoxybutanamide?
The InChIKey is AEMNGHOCHJIYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F2N4O4/c1-26(2,15-31-23(33)12-20(29)11-18-10-19(27)8-9-21(18)28)16-32-25(35)24(34)22(30)14-36-13-17-6-4-3-5-7-17/h3-10,20,22,24,34H,11-16,29-30H2,1-2H3,(H,31,33)(H,32,35).
What are the key properties of 3-amino-N-[3-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]-2,2-dimethylpropyl]-2-hydroxy-4-phenylmethoxybutanamide?
3-amino-N-[3-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]-2,2-dimethylpropyl]-2-hydroxy-4-phenylmethoxybutanamide has a molecular weight of 506.59 g/mol, XLogP of 1.39, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]-2,2-dimethylpropyl]-2-hydroxy-4-phenylmethoxybutanamide is sourced from PubChem (CID 56650590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).