(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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Related Compounds

(10S,13S,16S,19S)-16-benzyl-12-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,14,17-trioxo-2,7,8,9,12,15,18-heptazatetracyclo[19.2.2.16,9.110,13]heptacosa-1(24),6(27),7,21(25),22-pentaene-19-carboxylic acid
CID 71528757
(3S)-3-[[2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]acetyl]amino]-3-phenylpropanoic acid
CID 49783020
(10S,13S,16S,19R)-16-benzyl-12-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,14,17-trioxo-2,7,8,9,12,15,18-heptazatetracyclo[19.2.2.16,9.110,13]heptacosa-1(24),6(27),7,21(25),22-pentaene-19-carboxylic acid
CID 89570499
[(1R)-1-[(2-phenylacetyl)amino]-2-(4-phenyltriazol-1-yl)ethyl]boronic acid
CID 122180396
[(1R)-2-[4-(3-aminophenyl)triazol-1-yl]-1-[(2-phenylacetyl)amino]ethyl]boronic acid
CID 122180398
(2S)-2-amino-N-[(1-benzylpiperidin-4-yl)methyl]-6-(4-phenyltriazol-1-yl)hexanamide
CID 155532469
(S)-3-[2-(4-Guanidinomethyl[1,2,3]triazol-1-yl)acetylamino]-3-phenylpropionic Acid
CID 52943199
(R)-3-(2-{4-[2-(4-Carbamimidoylpiperazin-1-yl)ethyl][1,2,3]triazol-1-yl}acetylamino)-3-phenylpropionic Acid
CID 52943382
(S)-3-{2-[4-(3-Guanidinopropyl)[1,2,3]triazol-1-yl]acetylamino}-3-phenylpropionic Acid
CID 52948102
(S)-3-(2-{4-[2-(4-Carbamimidoylpiperazin-1-yl)ethyl][1,2,3]triazol-1-yl}acetylamino)-3-phenylpropionic Acid
CID 52948941
(S)-3-{2-[4-(2-Guanidinoethyl)[1,2,3]triazol-1-yl]acetylamino}-3-phenylpropionic Acid
CID 52950165
(6S,9S,12S,18S)-9-benzyl-18-[[(2S)-2-(methylamino)propanoyl]amino]-8,11,17,24-tetraoxo-1,7,10,16,23,28,29-heptazatricyclo[25.2.1.012,16]triaconta-27(30),28-diene-6-carboxylic acid
CID 118732792

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).