2-amino-6-[(2-amino-3-phenylpropanoyl)amino]-N-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)phenyl]hexanamide

C26H27F4N5O2 — CID 71003915

IUPAC2-amino-6-[(2-amino-3-phenylpropanoyl)amino]-N-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)phenyl]hexanamide
SMILESNC(Cc1ccccc1)C(=O)NCCCCC(N)C(=O)Nc1ccc(-c2c(F)c(F)nc(F)c2F)cc1
InChIInChI=1S/C26H27F4N5O2/c27-21-20(22(28)24(30)35-23(21)29)16-9-11-17(12-10-16)34-26(37)18(31)8-4-5-13-33-25(36)19(32)14-15-6-2-1-3-7-15/h1-3,6-7,9-12,18-19H,4-5,8,13-14,31-32H2,(H,33,36)(H,34,37)
InChIKeyGBZFJTJTDXEBMU-UHFFFAOYSA-N
MW517.53 g/mol
LogP3.43
Rot. Bonds11

About 2-amino-6-[(2-amino-3-phenylpropanoyl)amino]-N-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)phenyl]hexanamide

2-amino-6-[(2-amino-3-phenylpropanoyl)amino]-N-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)phenyl]hexanamide (PubChem CID 71003915) has the molecular formula C26H27F4N5O2 and a molecular weight of 517.53 g/mol. Its IUPAC name is 2-amino-6-[(2-amino-3-phenylpropanoyl)amino]-N-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)phenyl]hexanamide.

Molecular Properties

Compound Name2-amino-6-[(2-amino-3-phenylpropanoyl)amino]-N-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)phenyl]hexanamide
PubChem CID71003915
Molecular FormulaC26H27F4N5O2
Molecular Weight517.53 g/mol
Exact Mass517.21
IUPAC Name2-amino-6-[(2-amino-3-phenylpropanoyl)amino]-N-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)phenyl]hexanamide
SMILESNC(Cc1ccccc1)C(=O)NCCCCC(N)C(=O)Nc1ccc(-c2c(F)c(F)nc(F)c2F)cc1
InChIInChI=1S/C26H27F4N5O2/c27-21-20(22(28)24(30)35-23(21)29)16-9-11-17(12-10-16)34-26(37)18(31)8-4-5-13-33-25(36)19(32)14-15-6-2-1-3-7-15/h1-3,6-7,9-12,18-19H,4-5,8,13-14,31-32H2,(H,33,36)(H,34,37)
InChIKeyGBZFJTJTDXEBMU-UHFFFAOYSA-N
XLogP3.43
TPSA123.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.53
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(2-amino-3-phenylpropanoyl)amino]-N-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)phenyl]hexanamide?
The IUPAC name of 2-amino-6-[(2-amino-3-phenylpropanoyl)amino]-N-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)phenyl]hexanamide (CID 71003915) is 2-amino-6-[(2-amino-3-phenylpropanoyl)amino]-N-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)phenyl]hexanamide.
What is the SMILES notation for 2-amino-6-[(2-amino-3-phenylpropanoyl)amino]-N-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)phenyl]hexanamide?
The canonical SMILES for 2-amino-6-[(2-amino-3-phenylpropanoyl)amino]-N-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)phenyl]hexanamide is NC(Cc1ccccc1)C(=O)NCCCCC(N)C(=O)Nc1ccc(-c2c(F)c(F)nc(F)c2F)cc1.
What is the InChIKey of 2-amino-6-[(2-amino-3-phenylpropanoyl)amino]-N-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)phenyl]hexanamide?
The InChIKey is GBZFJTJTDXEBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F4N5O2/c27-21-20(22(28)24(30)35-23(21)29)16-9-11-17(12-10-16)34-26(37)18(31)8-4-5-13-33-25(36)19(32)14-15-6-2-1-3-7-15/h1-3,6-7,9-12,18-19H,4-5,8,13-14,31-32H2,(H,33,36)(H,34,37).
What are the key properties of 2-amino-6-[(2-amino-3-phenylpropanoyl)amino]-N-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)phenyl]hexanamide?
2-amino-6-[(2-amino-3-phenylpropanoyl)amino]-N-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)phenyl]hexanamide has a molecular weight of 517.53 g/mol, XLogP of 3.43, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(2-amino-3-phenylpropanoyl)amino]-N-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)phenyl]hexanamide is sourced from PubChem (CID 71003915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).