4-(4-azidophenyl)butanoic acid;4-[4-[4-[4-butanoyl-6-[1-[4-(3-carboxypropyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]phenyl]butanoic acid

C43H44N10O7 — CID 165057862

IUPAC4-(4-azidophenyl)butanoic acid;4-[4-[4-[4-butanoyl-6-[1-[4-(3-carboxypropyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]phenyl]butanoic acid
SMILESCCCC(=O)c1cc(-c2cn(-c3ccc(CCCC(=O)O)cc3)nn2)nc(-c2cn(-c3ccc(CCCC(=O)O)cc3)nn2)c1.[N-]=[N+]=Nc1ccc(CCCC(=O)O)cc1
InChIInChI=1S/C33H33N7O5.C10H11N3O2/c1-2-5-31(41)24-18-27(29-20-39(37-35-29)25-14-10-22(11-15-25)6-3-8-32(42)43)34-28(19-24)30-21-40(38-36-30)26-16-12-23(13-17-26)7-4-9-33(44)45;11-13-12-9-6-4-8(5-7-9)2-1-3-10(14)15/h10-21H,2-9H2,1H3,(H,42,43)(H,44,45);4-7H,1-3H2,(H,14,15)
InChIKeyQSMSMPCWKSDGGC-UHFFFAOYSA-N
MW812.89 g/mol
LogP8.41
Rot. Bonds20

About 4-(4-azidophenyl)butanoic acid;4-[4-[4-[4-butanoyl-6-[1-[4-(3-carboxypropyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]phenyl]butanoic acid

4-(4-azidophenyl)butanoic acid;4-[4-[4-[4-butanoyl-6-[1-[4-(3-carboxypropyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]phenyl]butanoic acid (PubChem CID 165057862) has the molecular formula C43H44N10O7 and a molecular weight of 812.89 g/mol. Its IUPAC name is 4-(4-azidophenyl)butanoic acid;4-[4-[4-[4-butanoyl-6-[1-[4-(3-carboxypropyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-(4-azidophenyl)butanoic acid;4-[4-[4-[4-butanoyl-6-[1-[4-(3-carboxypropyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]phenyl]butanoic acid
PubChem CID165057862
Molecular FormulaC43H44N10O7
Molecular Weight812.89 g/mol
Exact Mass812.34
IUPAC Name4-(4-azidophenyl)butanoic acid;4-[4-[4-[4-butanoyl-6-[1-[4-(3-carboxypropyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]phenyl]butanoic acid
SMILESCCCC(=O)c1cc(-c2cn(-c3ccc(CCCC(=O)O)cc3)nn2)nc(-c2cn(-c3ccc(CCCC(=O)O)cc3)nn2)c1.[N-]=[N+]=Nc1ccc(CCCC(=O)O)cc1
InChIInChI=1S/C33H33N7O5.C10H11N3O2/c1-2-5-31(41)24-18-27(29-20-39(37-35-29)25-14-10-22(11-15-25)6-3-8-32(42)43)34-28(19-24)30-21-40(38-36-30)26-16-12-23(13-17-26)7-4-9-33(44)45;11-13-12-9-6-4-8(5-7-9)2-1-3-10(14)15/h10-21H,2-9H2,1H3,(H,42,43)(H,44,45);4-7H,1-3H2,(H,14,15)
InChIKeyQSMSMPCWKSDGGC-UHFFFAOYSA-N
XLogP8.41
TPSA252.04 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.89
LogP ≤ 58.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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 4-(4-azidophenyl)butanoic acid;4-[4-[4-[4-butanoyl-6-[1-[4-(3-carboxypropyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]phenyl]butanoic acid?
The IUPAC name of 4-(4-azidophenyl)butanoic acid;4-[4-[4-[4-butanoyl-6-[1-[4-(3-carboxypropyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]phenyl]butanoic acid (CID 165057862) is 4-(4-azidophenyl)butanoic acid;4-[4-[4-[4-butanoyl-6-[1-[4-(3-carboxypropyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]phenyl]butanoic acid.
What is the SMILES notation for 4-(4-azidophenyl)butanoic acid;4-[4-[4-[4-butanoyl-6-[1-[4-(3-carboxypropyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]phenyl]butanoic acid?
The canonical SMILES for 4-(4-azidophenyl)butanoic acid;4-[4-[4-[4-butanoyl-6-[1-[4-(3-carboxypropyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]phenyl]butanoic acid is CCCC(=O)c1cc(-c2cn(-c3ccc(CCCC(=O)O)cc3)nn2)nc(-c2cn(-c3ccc(CCCC(=O)O)cc3)nn2)c1.[N-]=[N+]=Nc1ccc(CCCC(=O)O)cc1.
What is the InChIKey of 4-(4-azidophenyl)butanoic acid;4-[4-[4-[4-butanoyl-6-[1-[4-(3-carboxypropyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]phenyl]butanoic acid?
The InChIKey is QSMSMPCWKSDGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N7O5.C10H11N3O2/c1-2-5-31(41)24-18-27(29-20-39(37-35-29)25-14-10-22(11-15-25)6-3-8-32(42)43)34-28(19-24)30-21-40(38-36-30)26-16-12-23(13-17-26)7-4-9-33(44)45;11-13-12-9-6-4-8(5-7-9)2-1-3-10(14)15/h10-21H,2-9H2,1H3,(H,42,43)(H,44,45);4-7H,1-3H2,(H,14,15).
What are the key properties of 4-(4-azidophenyl)butanoic acid;4-[4-[4-[4-butanoyl-6-[1-[4-(3-carboxypropyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]phenyl]butanoic acid?
4-(4-azidophenyl)butanoic acid;4-[4-[4-[4-butanoyl-6-[1-[4-(3-carboxypropyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]phenyl]butanoic acid has a molecular weight of 812.89 g/mol, XLogP of 8.41, 20 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-azidophenyl)butanoic acid;4-[4-[4-[4-butanoyl-6-[1-[4-(3-carboxypropyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]phenyl]butanoic acid is sourced from PubChem (CID 165057862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).