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

C30H34F2N2O3 — CID 58075985

IUPAC6-amino-1-[3-(4-amino-3-hydroxy-2-oxo-5-phenylpentyl)phenyl]-7-(2,5-difluorophenyl)heptan-1-one
SMILESNC(CCCCC(=O)c1cccc(CC(=O)C(O)C(N)Cc2ccccc2)c1)Cc1cc(F)ccc1F
InChIInChI=1S/C30H34F2N2O3/c31-24-13-14-26(32)23(18-24)19-25(33)11-4-5-12-28(35)22-10-6-9-21(15-22)17-29(36)30(37)27(34)16-20-7-2-1-3-8-20/h1-3,6-10,13-15,18,25,27,30,37H,4-5,11-12,16-17,19,33-34H2
InChIKeyNNHYUTIURJUEEU-UHFFFAOYSA-N
MW508.61 g/mol
LogP4.32
Rot. Bonds14

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

6-amino-1-[3-(4-amino-3-hydroxy-2-oxo-5-phenylpentyl)phenyl]-7-(2,5-difluorophenyl)heptan-1-one (PubChem CID 58075985) has the molecular formula C30H34F2N2O3 and a molecular weight of 508.61 g/mol. Its IUPAC name is 6-amino-1-[3-(4-amino-3-hydroxy-2-oxo-5-phenylpentyl)phenyl]-7-(2,5-difluorophenyl)heptan-1-one.

Molecular Properties

Compound Name6-amino-1-[3-(4-amino-3-hydroxy-2-oxo-5-phenylpentyl)phenyl]-7-(2,5-difluorophenyl)heptan-1-one
PubChem CID58075985
Molecular FormulaC30H34F2N2O3
Molecular Weight508.61 g/mol
Exact Mass508.25
IUPAC Name6-amino-1-[3-(4-amino-3-hydroxy-2-oxo-5-phenylpentyl)phenyl]-7-(2,5-difluorophenyl)heptan-1-one
SMILESNC(CCCCC(=O)c1cccc(CC(=O)C(O)C(N)Cc2ccccc2)c1)Cc1cc(F)ccc1F
InChIInChI=1S/C30H34F2N2O3/c31-24-13-14-26(32)23(18-24)19-25(33)11-4-5-12-28(35)22-10-6-9-21(15-22)17-29(36)30(37)27(34)16-20-7-2-1-3-8-20/h1-3,6-10,13-15,18,25,27,30,37H,4-5,11-12,16-17,19,33-34H2
InChIKeyNNHYUTIURJUEEU-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'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-[3-(4-amino-3-hydroxy-2-oxo-5-phenylpentyl)phenyl]-7-(2,5-difluorophenyl)heptan-1-one?
The IUPAC name of 6-amino-1-[3-(4-amino-3-hydroxy-2-oxo-5-phenylpentyl)phenyl]-7-(2,5-difluorophenyl)heptan-1-one (CID 58075985) is 6-amino-1-[3-(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-[3-(4-amino-3-hydroxy-2-oxo-5-phenylpentyl)phenyl]-7-(2,5-difluorophenyl)heptan-1-one?
The canonical SMILES for 6-amino-1-[3-(4-amino-3-hydroxy-2-oxo-5-phenylpentyl)phenyl]-7-(2,5-difluorophenyl)heptan-1-one is NC(CCCCC(=O)c1cccc(CC(=O)C(O)C(N)Cc2ccccc2)c1)Cc1cc(F)ccc1F.
What is the InChIKey of 6-amino-1-[3-(4-amino-3-hydroxy-2-oxo-5-phenylpentyl)phenyl]-7-(2,5-difluorophenyl)heptan-1-one?
The InChIKey is NNHYUTIURJUEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N2O3/c31-24-13-14-26(32)23(18-24)19-25(33)11-4-5-12-28(35)22-10-6-9-21(15-22)17-29(36)30(37)27(34)16-20-7-2-1-3-8-20/h1-3,6-10,13-15,18,25,27,30,37H,4-5,11-12,16-17,19,33-34H2.
What are the key properties of 6-amino-1-[3-(4-amino-3-hydroxy-2-oxo-5-phenylpentyl)phenyl]-7-(2,5-difluorophenyl)heptan-1-one?
6-amino-1-[3-(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-[3-(4-amino-3-hydroxy-2-oxo-5-phenylpentyl)phenyl]-7-(2,5-difluorophenyl)heptan-1-one is sourced from PubChem (CID 58075985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).