(3S)-3-amino-4-(1H-imidazol-5-yl)-1-[4-[2-(4-pentylphenyl)ethynyl]phenyl]butan-2-one

C26H29N3O — CID 46207081

IUPAC(3S)-3-amino-4-(1H-imidazol-5-yl)-1-[4-[2-(4-pentylphenyl)ethynyl]phenyl]butan-2-one
SMILESCCCCCc1ccc(C#Cc2ccc(CC(=O)[C@@H](N)Cc3cnc[nH]3)cc2)cc1
InChIInChI=1S/C26H29N3O/c1-2-3-4-5-20-6-8-21(9-7-20)10-11-22-12-14-23(15-13-22)16-26(30)25(27)17-24-18-28-19-29-24/h6-9,12-15,18-19,25H,2-5,16-17,27H2,1H3,(H,28,29)/t25-/m0/s1
InChIKeyGXHQXEBWRNFCTA-VWLOTQADSA-N
MW399.54 g/mol
LogP4.22
Rot. Bonds9

About (3S)-3-amino-4-(1H-imidazol-5-yl)-1-[4-[2-(4-pentylphenyl)ethynyl]phenyl]butan-2-one

(3S)-3-amino-4-(1H-imidazol-5-yl)-1-[4-[2-(4-pentylphenyl)ethynyl]phenyl]butan-2-one (PubChem CID 46207081) has the molecular formula C26H29N3O and a molecular weight of 399.54 g/mol. Its IUPAC name is (3S)-3-amino-4-(1H-imidazol-5-yl)-1-[4-[2-(4-pentylphenyl)ethynyl]phenyl]butan-2-one.

Molecular Properties

Compound Name(3S)-3-amino-4-(1H-imidazol-5-yl)-1-[4-[2-(4-pentylphenyl)ethynyl]phenyl]butan-2-one
PubChem CID46207081
Molecular FormulaC26H29N3O
Molecular Weight399.54 g/mol
Exact Mass399.23
IUPAC Name(3S)-3-amino-4-(1H-imidazol-5-yl)-1-[4-[2-(4-pentylphenyl)ethynyl]phenyl]butan-2-one
SMILESCCCCCc1ccc(C#Cc2ccc(CC(=O)[C@@H](N)Cc3cnc[nH]3)cc2)cc1
InChIInChI=1S/C26H29N3O/c1-2-3-4-5-20-6-8-21(9-7-20)10-11-22-12-14-23(15-13-22)16-26(30)25(27)17-24-18-28-19-29-24/h6-9,12-15,18-19,25H,2-5,16-17,27H2,1H3,(H,28,29)/t25-/m0/s1
InChIKeyGXHQXEBWRNFCTA-VWLOTQADSA-N
XLogP4.22
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-(1H-imidazol-5-yl)-1-[4-[2-(4-pentylphenyl)ethynyl]phenyl]butan-2-one?
The IUPAC name of (3S)-3-amino-4-(1H-imidazol-5-yl)-1-[4-[2-(4-pentylphenyl)ethynyl]phenyl]butan-2-one (CID 46207081) is (3S)-3-amino-4-(1H-imidazol-5-yl)-1-[4-[2-(4-pentylphenyl)ethynyl]phenyl]butan-2-one.
What is the SMILES notation for (3S)-3-amino-4-(1H-imidazol-5-yl)-1-[4-[2-(4-pentylphenyl)ethynyl]phenyl]butan-2-one?
The canonical SMILES for (3S)-3-amino-4-(1H-imidazol-5-yl)-1-[4-[2-(4-pentylphenyl)ethynyl]phenyl]butan-2-one is CCCCCc1ccc(C#Cc2ccc(CC(=O)[C@@H](N)Cc3cnc[nH]3)cc2)cc1.
What is the InChIKey of (3S)-3-amino-4-(1H-imidazol-5-yl)-1-[4-[2-(4-pentylphenyl)ethynyl]phenyl]butan-2-one?
The InChIKey is GXHQXEBWRNFCTA-VWLOTQADSA-N. The full InChI is InChI=1S/C26H29N3O/c1-2-3-4-5-20-6-8-21(9-7-20)10-11-22-12-14-23(15-13-22)16-26(30)25(27)17-24-18-28-19-29-24/h6-9,12-15,18-19,25H,2-5,16-17,27H2,1H3,(H,28,29)/t25-/m0/s1.
What are the key properties of (3S)-3-amino-4-(1H-imidazol-5-yl)-1-[4-[2-(4-pentylphenyl)ethynyl]phenyl]butan-2-one?
(3S)-3-amino-4-(1H-imidazol-5-yl)-1-[4-[2-(4-pentylphenyl)ethynyl]phenyl]butan-2-one has a molecular weight of 399.54 g/mol, XLogP of 4.22, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-(1H-imidazol-5-yl)-1-[4-[2-(4-pentylphenyl)ethynyl]phenyl]butan-2-one is sourced from PubChem (CID 46207081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).