(2S)-2-[(4-azidobenzoyl)amino]-6-[4-(4-fluorophenyl)butanoylamino]hexanoic acid

C23H26FN5O4 — CID 166631286

IUPAC(2S)-2-[(4-azidobenzoyl)amino]-6-[4-(4-fluorophenyl)butanoylamino]hexanoic acid
SMILES[N-]=[N+]=Nc1ccc(C(=O)N[C@@H](CCCCNC(=O)CCCc2ccc(F)cc2)C(=O)O)cc1
InChIInChI=1S/C23H26FN5O4/c24-18-11-7-16(8-12-18)4-3-6-21(30)26-15-2-1-5-20(23(32)33)27-22(31)17-9-13-19(14-10-17)28-29-25/h7-14,20H,1-6,15H2,(H,26,30)(H,27,31)(H,32,33)/t20-/m0/s1
InChIKeyBUHBTGXGDITREN-FQEVSTJZSA-N
MW455.49 g/mol
LogP4.26
Rot. Bonds13

About (2S)-2-[(4-azidobenzoyl)amino]-6-[4-(4-fluorophenyl)butanoylamino]hexanoic acid

(2S)-2-[(4-azidobenzoyl)amino]-6-[4-(4-fluorophenyl)butanoylamino]hexanoic acid (PubChem CID 166631286) has the molecular formula C23H26FN5O4 and a molecular weight of 455.49 g/mol. Its IUPAC name is (2S)-2-[(4-azidobenzoyl)amino]-6-[4-(4-fluorophenyl)butanoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-azidobenzoyl)amino]-6-[4-(4-fluorophenyl)butanoylamino]hexanoic acid
PubChem CID166631286
Molecular FormulaC23H26FN5O4
Molecular Weight455.49 g/mol
Exact Mass455.20
IUPAC Name(2S)-2-[(4-azidobenzoyl)amino]-6-[4-(4-fluorophenyl)butanoylamino]hexanoic acid
SMILES[N-]=[N+]=Nc1ccc(C(=O)N[C@@H](CCCCNC(=O)CCCc2ccc(F)cc2)C(=O)O)cc1
InChIInChI=1S/C23H26FN5O4/c24-18-11-7-16(8-12-18)4-3-6-21(30)26-15-2-1-5-20(23(32)33)27-22(31)17-9-13-19(14-10-17)28-29-25/h7-14,20H,1-6,15H2,(H,26,30)(H,27,31)(H,32,33)/t20-/m0/s1
InChIKeyBUHBTGXGDITREN-FQEVSTJZSA-N
XLogP4.26
TPSA144.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-azidobenzoyl)amino]-6-[4-(4-fluorophenyl)butanoylamino]hexanoic acid?
The IUPAC name of (2S)-2-[(4-azidobenzoyl)amino]-6-[4-(4-fluorophenyl)butanoylamino]hexanoic acid (CID 166631286) is (2S)-2-[(4-azidobenzoyl)amino]-6-[4-(4-fluorophenyl)butanoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(4-azidobenzoyl)amino]-6-[4-(4-fluorophenyl)butanoylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[(4-azidobenzoyl)amino]-6-[4-(4-fluorophenyl)butanoylamino]hexanoic acid is [N-]=[N+]=Nc1ccc(C(=O)N[C@@H](CCCCNC(=O)CCCc2ccc(F)cc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(4-azidobenzoyl)amino]-6-[4-(4-fluorophenyl)butanoylamino]hexanoic acid?
The InChIKey is BUHBTGXGDITREN-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H26FN5O4/c24-18-11-7-16(8-12-18)4-3-6-21(30)26-15-2-1-5-20(23(32)33)27-22(31)17-9-13-19(14-10-17)28-29-25/h7-14,20H,1-6,15H2,(H,26,30)(H,27,31)(H,32,33)/t20-/m0/s1.
What are the key properties of (2S)-2-[(4-azidobenzoyl)amino]-6-[4-(4-fluorophenyl)butanoylamino]hexanoic acid?
(2S)-2-[(4-azidobenzoyl)amino]-6-[4-(4-fluorophenyl)butanoylamino]hexanoic acid has a molecular weight of 455.49 g/mol, XLogP of 4.26, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-azidobenzoyl)amino]-6-[4-(4-fluorophenyl)butanoylamino]hexanoic acid is sourced from PubChem (CID 166631286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).