(2R)-6-[4-(4-iodophenyl)butanoylamino]-2-(4-phenyltriazol-1-yl)hexanoic acid

C24H27IN4O3 — CID 166635202

IUPAC(2R)-6-[4-(4-iodophenyl)butanoylamino]-2-(4-phenyltriazol-1-yl)hexanoic acid
SMILESO=C(CCCc1ccc(I)cc1)NCCCC[C@H](C(=O)O)n1cc(-c2ccccc2)nn1
InChIInChI=1S/C24H27IN4O3/c25-20-14-12-18(13-15-20)7-6-11-23(30)26-16-5-4-10-22(24(31)32)29-17-21(27-28-29)19-8-2-1-3-9-19/h1-3,8-9,12-15,17,22H,4-7,10-11,16H2,(H,26,30)(H,31,32)/t22-/m1/s1
InChIKeyZZEZSXDCSQLAHR-JOCHJYFZSA-N
MW546.41 g/mol
LogP4.48
Rot. Bonds12

About (2R)-6-[4-(4-iodophenyl)butanoylamino]-2-(4-phenyltriazol-1-yl)hexanoic acid

(2R)-6-[4-(4-iodophenyl)butanoylamino]-2-(4-phenyltriazol-1-yl)hexanoic acid (PubChem CID 166635202) has the molecular formula C24H27IN4O3 and a molecular weight of 546.41 g/mol. Its IUPAC name is (2R)-6-[4-(4-iodophenyl)butanoylamino]-2-(4-phenyltriazol-1-yl)hexanoic acid.

Molecular Properties

Compound Name(2R)-6-[4-(4-iodophenyl)butanoylamino]-2-(4-phenyltriazol-1-yl)hexanoic acid
PubChem CID166635202
Molecular FormulaC24H27IN4O3
Molecular Weight546.41 g/mol
Exact Mass546.11
IUPAC Name(2R)-6-[4-(4-iodophenyl)butanoylamino]-2-(4-phenyltriazol-1-yl)hexanoic acid
SMILESO=C(CCCc1ccc(I)cc1)NCCCC[C@H](C(=O)O)n1cc(-c2ccccc2)nn1
InChIInChI=1S/C24H27IN4O3/c25-20-14-12-18(13-15-20)7-6-11-23(30)26-16-5-4-10-22(24(31)32)29-17-21(27-28-29)19-8-2-1-3-9-19/h1-3,8-9,12-15,17,22H,4-7,10-11,16H2,(H,26,30)(H,31,32)/t22-/m1/s1
InChIKeyZZEZSXDCSQLAHR-JOCHJYFZSA-N
XLogP4.48
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.41
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-6-[4-(4-iodophenyl)butanoylamino]-2-(4-phenyltriazol-1-yl)hexanoic acid?
The IUPAC name of (2R)-6-[4-(4-iodophenyl)butanoylamino]-2-(4-phenyltriazol-1-yl)hexanoic acid (CID 166635202) is (2R)-6-[4-(4-iodophenyl)butanoylamino]-2-(4-phenyltriazol-1-yl)hexanoic acid.
What is the SMILES notation for (2R)-6-[4-(4-iodophenyl)butanoylamino]-2-(4-phenyltriazol-1-yl)hexanoic acid?
The canonical SMILES for (2R)-6-[4-(4-iodophenyl)butanoylamino]-2-(4-phenyltriazol-1-yl)hexanoic acid is O=C(CCCc1ccc(I)cc1)NCCCC[C@H](C(=O)O)n1cc(-c2ccccc2)nn1.
What is the InChIKey of (2R)-6-[4-(4-iodophenyl)butanoylamino]-2-(4-phenyltriazol-1-yl)hexanoic acid?
The InChIKey is ZZEZSXDCSQLAHR-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H27IN4O3/c25-20-14-12-18(13-15-20)7-6-11-23(30)26-16-5-4-10-22(24(31)32)29-17-21(27-28-29)19-8-2-1-3-9-19/h1-3,8-9,12-15,17,22H,4-7,10-11,16H2,(H,26,30)(H,31,32)/t22-/m1/s1.
What are the key properties of (2R)-6-[4-(4-iodophenyl)butanoylamino]-2-(4-phenyltriazol-1-yl)hexanoic acid?
(2R)-6-[4-(4-iodophenyl)butanoylamino]-2-(4-phenyltriazol-1-yl)hexanoic acid has a molecular weight of 546.41 g/mol, XLogP of 4.48, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-[4-(4-iodophenyl)butanoylamino]-2-(4-phenyltriazol-1-yl)hexanoic acid is sourced from PubChem (CID 166635202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).