3-amino-N-[3-[[5-amino-6-(2,5-difluorophenyl)hexyl]amino]phenyl]-2-hydroxy-4-phenylbutanamide

C28H34F2N4O2 — CID 56654697

IUPAC3-amino-N-[3-[[5-amino-6-(2,5-difluorophenyl)hexyl]amino]phenyl]-2-hydroxy-4-phenylbutanamide
SMILESNC(CCCCNc1cccc(NC(=O)C(O)C(N)Cc2ccccc2)c1)Cc1cc(F)ccc1F
InChIInChI=1S/C28H34F2N4O2/c29-21-12-13-25(30)20(16-21)17-22(31)9-4-5-14-33-23-10-6-11-24(18-23)34-28(36)27(35)26(32)15-19-7-2-1-3-8-19/h1-3,6-8,10-13,16,18,22,26-27,33,35H,4-5,9,14-15,17,31-32H2,(H,34,36)
InChIKeyKCNFRAZNYOTQIX-UHFFFAOYSA-N
MW496.60 g/mol
LogP3.99
Rot. Bonds13

About 3-amino-N-[3-[[5-amino-6-(2,5-difluorophenyl)hexyl]amino]phenyl]-2-hydroxy-4-phenylbutanamide

3-amino-N-[3-[[5-amino-6-(2,5-difluorophenyl)hexyl]amino]phenyl]-2-hydroxy-4-phenylbutanamide (PubChem CID 56654697) has the molecular formula C28H34F2N4O2 and a molecular weight of 496.60 g/mol. Its IUPAC name is 3-amino-N-[3-[[5-amino-6-(2,5-difluorophenyl)hexyl]amino]phenyl]-2-hydroxy-4-phenylbutanamide.

Molecular Properties

Compound Name3-amino-N-[3-[[5-amino-6-(2,5-difluorophenyl)hexyl]amino]phenyl]-2-hydroxy-4-phenylbutanamide
PubChem CID56654697
Molecular FormulaC28H34F2N4O2
Molecular Weight496.60 g/mol
Exact Mass496.26
IUPAC Name3-amino-N-[3-[[5-amino-6-(2,5-difluorophenyl)hexyl]amino]phenyl]-2-hydroxy-4-phenylbutanamide
SMILESNC(CCCCNc1cccc(NC(=O)C(O)C(N)Cc2ccccc2)c1)Cc1cc(F)ccc1F
InChIInChI=1S/C28H34F2N4O2/c29-21-12-13-25(30)20(16-21)17-22(31)9-4-5-14-33-23-10-6-11-24(18-23)34-28(36)27(35)26(32)15-19-7-2-1-3-8-19/h1-3,6-8,10-13,16,18,22,26-27,33,35H,4-5,9,14-15,17,31-32H2,(H,34,36)
InChIKeyKCNFRAZNYOTQIX-UHFFFAOYSA-N
XLogP3.99
TPSA113.40 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 53.99
H-Bond Donors ≤ 55
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 3-amino-N-[3-[[5-amino-6-(2,5-difluorophenyl)hexyl]amino]phenyl]-2-hydroxy-4-phenylbutanamide?
The IUPAC name of 3-amino-N-[3-[[5-amino-6-(2,5-difluorophenyl)hexyl]amino]phenyl]-2-hydroxy-4-phenylbutanamide (CID 56654697) is 3-amino-N-[3-[[5-amino-6-(2,5-difluorophenyl)hexyl]amino]phenyl]-2-hydroxy-4-phenylbutanamide.
What is the SMILES notation for 3-amino-N-[3-[[5-amino-6-(2,5-difluorophenyl)hexyl]amino]phenyl]-2-hydroxy-4-phenylbutanamide?
The canonical SMILES for 3-amino-N-[3-[[5-amino-6-(2,5-difluorophenyl)hexyl]amino]phenyl]-2-hydroxy-4-phenylbutanamide is NC(CCCCNc1cccc(NC(=O)C(O)C(N)Cc2ccccc2)c1)Cc1cc(F)ccc1F.
What is the InChIKey of 3-amino-N-[3-[[5-amino-6-(2,5-difluorophenyl)hexyl]amino]phenyl]-2-hydroxy-4-phenylbutanamide?
The InChIKey is KCNFRAZNYOTQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N4O2/c29-21-12-13-25(30)20(16-21)17-22(31)9-4-5-14-33-23-10-6-11-24(18-23)34-28(36)27(35)26(32)15-19-7-2-1-3-8-19/h1-3,6-8,10-13,16,18,22,26-27,33,35H,4-5,9,14-15,17,31-32H2,(H,34,36).
What are the key properties of 3-amino-N-[3-[[5-amino-6-(2,5-difluorophenyl)hexyl]amino]phenyl]-2-hydroxy-4-phenylbutanamide?
3-amino-N-[3-[[5-amino-6-(2,5-difluorophenyl)hexyl]amino]phenyl]-2-hydroxy-4-phenylbutanamide has a molecular weight of 496.60 g/mol, XLogP of 3.99, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-[[5-amino-6-(2,5-difluorophenyl)hexyl]amino]phenyl]-2-hydroxy-4-phenylbutanamide is sourced from PubChem (CID 56654697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).