3-amino-N-[4-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]phenyl]-2-hydroxy-4-phenylbutanamide

C26H28F2N4O3 — CID 51033697

IUPAC3-amino-N-[4-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]phenyl]-2-hydroxy-4-phenylbutanamide
SMILESNC(CC(=O)Nc1ccc(NC(=O)C(O)C(N)Cc2ccccc2)cc1)Cc1cc(F)ccc1F
InChIInChI=1S/C26H28F2N4O3/c27-18-6-11-22(28)17(13-18)14-19(29)15-24(33)31-20-7-9-21(10-8-20)32-26(35)25(34)23(30)12-16-4-2-1-3-5-16/h1-11,13,19,23,25,34H,12,14-15,29-30H2,(H,31,33)(H,32,35)
InChIKeyRTWTXNAFNFNJIG-UHFFFAOYSA-N
MW482.53 g/mol
LogP2.73
Rot. Bonds10

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

3-amino-N-[4-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]phenyl]-2-hydroxy-4-phenylbutanamide (PubChem CID 51033697) has the molecular formula C26H28F2N4O3 and a molecular weight of 482.53 g/mol. Its IUPAC name is 3-amino-N-[4-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]phenyl]-2-hydroxy-4-phenylbutanamide.

Molecular Properties

Compound Name3-amino-N-[4-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]phenyl]-2-hydroxy-4-phenylbutanamide
PubChem CID51033697
Molecular FormulaC26H28F2N4O3
Molecular Weight482.53 g/mol
Exact Mass482.21
IUPAC Name3-amino-N-[4-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]phenyl]-2-hydroxy-4-phenylbutanamide
SMILESNC(CC(=O)Nc1ccc(NC(=O)C(O)C(N)Cc2ccccc2)cc1)Cc1cc(F)ccc1F
InChIInChI=1S/C26H28F2N4O3/c27-18-6-11-22(28)17(13-18)14-19(29)15-24(33)31-20-7-9-21(10-8-20)32-26(35)25(34)23(30)12-16-4-2-1-3-5-16/h1-11,13,19,23,25,34H,12,14-15,29-30H2,(H,31,33)(H,32,35)
InChIKeyRTWTXNAFNFNJIG-UHFFFAOYSA-N
XLogP2.73
TPSA130.47 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 52.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]phenyl]-2-hydroxy-4-phenylbutanamide?
The IUPAC name of 3-amino-N-[4-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]phenyl]-2-hydroxy-4-phenylbutanamide (CID 51033697) is 3-amino-N-[4-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]phenyl]-2-hydroxy-4-phenylbutanamide.
What is the SMILES notation for 3-amino-N-[4-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]phenyl]-2-hydroxy-4-phenylbutanamide?
The canonical SMILES for 3-amino-N-[4-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]phenyl]-2-hydroxy-4-phenylbutanamide is NC(CC(=O)Nc1ccc(NC(=O)C(O)C(N)Cc2ccccc2)cc1)Cc1cc(F)ccc1F.
What is the InChIKey of 3-amino-N-[4-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]phenyl]-2-hydroxy-4-phenylbutanamide?
The InChIKey is RTWTXNAFNFNJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N4O3/c27-18-6-11-22(28)17(13-18)14-19(29)15-24(33)31-20-7-9-21(10-8-20)32-26(35)25(34)23(30)12-16-4-2-1-3-5-16/h1-11,13,19,23,25,34H,12,14-15,29-30H2,(H,31,33)(H,32,35).
What are the key properties of 3-amino-N-[4-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]phenyl]-2-hydroxy-4-phenylbutanamide?
3-amino-N-[4-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]phenyl]-2-hydroxy-4-phenylbutanamide has a molecular weight of 482.53 g/mol, XLogP of 2.73, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]phenyl]-2-hydroxy-4-phenylbutanamide is sourced from PubChem (CID 51033697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).