6-amino-1-[4-(4-amino-3-hydroxy-2-oxo-5-phenylpentyl)phenyl]-7-(2,5-difluorophenyl)heptan-1-one

C30H34F2N2O3 — CID 58075865

IUPAC6-amino-1-[4-(4-amino-3-hydroxy-2-oxo-5-phenylpentyl)phenyl]-7-(2,5-difluorophenyl)heptan-1-one
SMILESNC(CCCCC(=O)c1ccc(CC(=O)C(O)C(N)Cc2ccccc2)cc1)Cc1cc(F)ccc1F
InChIInChI=1S/C30H34F2N2O3/c31-24-14-15-26(32)23(18-24)19-25(33)8-4-5-9-28(35)22-12-10-21(11-13-22)17-29(36)30(37)27(34)16-20-6-2-1-3-7-20/h1-3,6-7,10-15,18,25,27,30,37H,4-5,8-9,16-17,19,33-34H2
InChIKeyVXFFLVKFMNVOQT-UHFFFAOYSA-N
MW508.61 g/mol
LogP4.32
Rot. Bonds14

About 6-amino-1-[4-(4-amino-3-hydroxy-2-oxo-5-phenylpentyl)phenyl]-7-(2,5-difluorophenyl)heptan-1-one

6-amino-1-[4-(4-amino-3-hydroxy-2-oxo-5-phenylpentyl)phenyl]-7-(2,5-difluorophenyl)heptan-1-one (PubChem CID 58075865) has the molecular formula C30H34F2N2O3 and a molecular weight of 508.61 g/mol. Its IUPAC name is 6-amino-1-[4-(4-amino-3-hydroxy-2-oxo-5-phenylpentyl)phenyl]-7-(2,5-difluorophenyl)heptan-1-one.

Molecular Properties

Compound Name6-amino-1-[4-(4-amino-3-hydroxy-2-oxo-5-phenylpentyl)phenyl]-7-(2,5-difluorophenyl)heptan-1-one
PubChem CID58075865
Molecular FormulaC30H34F2N2O3
Molecular Weight508.61 g/mol
Exact Mass508.25
IUPAC Name6-amino-1-[4-(4-amino-3-hydroxy-2-oxo-5-phenylpentyl)phenyl]-7-(2,5-difluorophenyl)heptan-1-one
SMILESNC(CCCCC(=O)c1ccc(CC(=O)C(O)C(N)Cc2ccccc2)cc1)Cc1cc(F)ccc1F
InChIInChI=1S/C30H34F2N2O3/c31-24-14-15-26(32)23(18-24)19-25(33)8-4-5-9-28(35)22-12-10-21(11-13-22)17-29(36)30(37)27(34)16-20-6-2-1-3-7-20/h1-3,6-7,10-15,18,25,27,30,37H,4-5,8-9,16-17,19,33-34H2
InChIKeyVXFFLVKFMNVOQT-UHFFFAOYSA-N
XLogP4.32
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.61
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-amino-1-[4-(4-amino-3-hydroxy-2-oxo-5-phenylpentyl)phenyl]-7-(2,5-difluorophenyl)heptan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[2-[4-[3-Amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]ethyl]phenyl]-(4-fluorophenyl)methanone
CID 46195027
2,5-Diamino-3,3-difluoro-4-hydroxy-1,6-diphenylhexan-1-one
CID 21621222
[4-[4-[3-Amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone
CID 24852152
2-Amino-3-[4-(2,6-difluorobenzoyl)phenyl]propanoic acid
CID 24860895
2-Amino-3-[4-(4-fluorobenzoyl)phenyl]propanoic acid
CID 24860896
2,5-Diamino-2-benzyl-4,4-difluoro-3-hydroxy-1-phenylpentan-1-one
CID 57196959
4-Amino-1-[3-[6-amino-7-(2,5-difluorophenyl)heptyl]phenyl]-3-hydroxy-5-phenylpentan-2-one
CID 58075903
2,12-Diamino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-14-phenyltetradecane-4,10-dione
CID 58075904
(2R,3S)-2-amino-9-[[2-amino-3-(2,5-difluorophenyl)propyl]amino]-3-hydroxy-1-phenylnonan-4-one
CID 58075941
2,12-Diamino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-16-phenylhexadecane-4,10-dione
CID 58075958
6-Amino-1-[3-(4-amino-3-hydroxy-2-oxo-5-phenylpentyl)phenyl]-7-(2,5-difluorophenyl)heptan-1-one
CID 58075985
(2S)-2-amino-3-[4-(2,6-difluorobenzoyl)phenyl]propanoic acid
CID 68461483

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-[4-(4-amino-3-hydroxy-2-oxo-5-phenylpentyl)phenyl]-7-(2,5-difluorophenyl)heptan-1-one?
The IUPAC name of 6-amino-1-[4-(4-amino-3-hydroxy-2-oxo-5-phenylpentyl)phenyl]-7-(2,5-difluorophenyl)heptan-1-one (CID 58075865) is 6-amino-1-[4-(4-amino-3-hydroxy-2-oxo-5-phenylpentyl)phenyl]-7-(2,5-difluorophenyl)heptan-1-one.
What is the SMILES notation for 6-amino-1-[4-(4-amino-3-hydroxy-2-oxo-5-phenylpentyl)phenyl]-7-(2,5-difluorophenyl)heptan-1-one?
The canonical SMILES for 6-amino-1-[4-(4-amino-3-hydroxy-2-oxo-5-phenylpentyl)phenyl]-7-(2,5-difluorophenyl)heptan-1-one is NC(CCCCC(=O)c1ccc(CC(=O)C(O)C(N)Cc2ccccc2)cc1)Cc1cc(F)ccc1F.
What is the InChIKey of 6-amino-1-[4-(4-amino-3-hydroxy-2-oxo-5-phenylpentyl)phenyl]-7-(2,5-difluorophenyl)heptan-1-one?
The InChIKey is VXFFLVKFMNVOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N2O3/c31-24-14-15-26(32)23(18-24)19-25(33)8-4-5-9-28(35)22-12-10-21(11-13-22)17-29(36)30(37)27(34)16-20-6-2-1-3-7-20/h1-3,6-7,10-15,18,25,27,30,37H,4-5,8-9,16-17,19,33-34H2.
What are the key properties of 6-amino-1-[4-(4-amino-3-hydroxy-2-oxo-5-phenylpentyl)phenyl]-7-(2,5-difluorophenyl)heptan-1-one?
6-amino-1-[4-(4-amino-3-hydroxy-2-oxo-5-phenylpentyl)phenyl]-7-(2,5-difluorophenyl)heptan-1-one has a molecular weight of 508.61 g/mol, XLogP of 4.32, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-[4-(4-amino-3-hydroxy-2-oxo-5-phenylpentyl)phenyl]-7-(2,5-difluorophenyl)heptan-1-one is sourced from PubChem (CID 58075865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).