[3-amino-1-[[3-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]-2,2-dimethylpropyl]amino]-1-oxo-4-phenylbutan-2-yl] tetradecanoate

C39H60F2N4O4 — CID 51033817

IUPAC[3-amino-1-[[3-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]-2,2-dimethylpropyl]amino]-1-oxo-4-phenylbutan-2-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(C(=O)NCC(C)(C)CNC(=O)CC(N)Cc1cc(F)ccc1F)C(N)Cc1ccccc1
InChIInChI=1S/C39H60F2N4O4/c1-4-5-6-7-8-9-10-11-12-13-17-20-36(47)49-37(34(43)23-29-18-15-14-16-19-29)38(48)45-28-39(2,3)27-44-35(46)26-32(42)25-30-24-31(40)21-22-33(30)41/h14-16,18-19,21-22,24,32,34,37H,4-13,17,20,23,25-28,42-43H2,1-3H3,(H,44,46)(H,45,48)
InChIKeyNGXPIDOWKMMBTO-UHFFFAOYSA-N
MW686.93 g/mol
LogP6.67
Rot. Bonds25

About [3-amino-1-[[3-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]-2,2-dimethylpropyl]amino]-1-oxo-4-phenylbutan-2-yl] tetradecanoate

[3-amino-1-[[3-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]-2,2-dimethylpropyl]amino]-1-oxo-4-phenylbutan-2-yl] tetradecanoate (PubChem CID 51033817) has the molecular formula C39H60F2N4O4 and a molecular weight of 686.93 g/mol. Its IUPAC name is [3-amino-1-[[3-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]-2,2-dimethylpropyl]amino]-1-oxo-4-phenylbutan-2-yl] tetradecanoate.

Molecular Properties

Compound Name[3-amino-1-[[3-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]-2,2-dimethylpropyl]amino]-1-oxo-4-phenylbutan-2-yl] tetradecanoate
PubChem CID51033817
Molecular FormulaC39H60F2N4O4
Molecular Weight686.93 g/mol
Exact Mass686.46
IUPAC Name[3-amino-1-[[3-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]-2,2-dimethylpropyl]amino]-1-oxo-4-phenylbutan-2-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(C(=O)NCC(C)(C)CNC(=O)CC(N)Cc1cc(F)ccc1F)C(N)Cc1ccccc1
InChIInChI=1S/C39H60F2N4O4/c1-4-5-6-7-8-9-10-11-12-13-17-20-36(47)49-37(34(43)23-29-18-15-14-16-19-29)38(48)45-28-39(2,3)27-44-35(46)26-32(42)25-30-24-31(40)21-22-33(30)41/h14-16,18-19,21-22,24,32,34,37H,4-13,17,20,23,25-28,42-43H2,1-3H3,(H,44,46)(H,45,48)
InChIKeyNGXPIDOWKMMBTO-UHFFFAOYSA-N
XLogP6.67
TPSA136.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.93
LogP ≤ 56.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-amino-1-[[3-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]-2,2-dimethylpropyl]amino]-1-oxo-4-phenylbutan-2-yl] tetradecanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-amino-1-[[3-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]-2,2-dimethylpropyl]amino]-1-oxo-4-phenylbutan-2-yl] tetradecanoate?
The IUPAC name of [3-amino-1-[[3-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]-2,2-dimethylpropyl]amino]-1-oxo-4-phenylbutan-2-yl] tetradecanoate (CID 51033817) is [3-amino-1-[[3-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]-2,2-dimethylpropyl]amino]-1-oxo-4-phenylbutan-2-yl] tetradecanoate.
What is the SMILES notation for [3-amino-1-[[3-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]-2,2-dimethylpropyl]amino]-1-oxo-4-phenylbutan-2-yl] tetradecanoate?
The canonical SMILES for [3-amino-1-[[3-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]-2,2-dimethylpropyl]amino]-1-oxo-4-phenylbutan-2-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)OC(C(=O)NCC(C)(C)CNC(=O)CC(N)Cc1cc(F)ccc1F)C(N)Cc1ccccc1.
What is the InChIKey of [3-amino-1-[[3-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]-2,2-dimethylpropyl]amino]-1-oxo-4-phenylbutan-2-yl] tetradecanoate?
The InChIKey is NGXPIDOWKMMBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H60F2N4O4/c1-4-5-6-7-8-9-10-11-12-13-17-20-36(47)49-37(34(43)23-29-18-15-14-16-19-29)38(48)45-28-39(2,3)27-44-35(46)26-32(42)25-30-24-31(40)21-22-33(30)41/h14-16,18-19,21-22,24,32,34,37H,4-13,17,20,23,25-28,42-43H2,1-3H3,(H,44,46)(H,45,48).
What are the key properties of [3-amino-1-[[3-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]-2,2-dimethylpropyl]amino]-1-oxo-4-phenylbutan-2-yl] tetradecanoate?
[3-amino-1-[[3-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]-2,2-dimethylpropyl]amino]-1-oxo-4-phenylbutan-2-yl] tetradecanoate has a molecular weight of 686.93 g/mol, XLogP of 6.67, 25 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-1-[[3-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]-2,2-dimethylpropyl]amino]-1-oxo-4-phenylbutan-2-yl] tetradecanoate is sourced from PubChem (CID 51033817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).