4-[3-[butyl(cyclohexyl)amino]propyl]-2-(2-methylphenyl)-N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C32H46N2O2S — CID 88576007

IUPAC4-[3-[butyl(cyclohexyl)amino]propyl]-2-(2-methylphenyl)-N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCCCCN(CCCc1ccc(C(=O)N[C@H](C=O)CCSC)c(-c2ccccc2C)c1)C1CCCCC1
InChIInChI=1S/C32H46N2O2S/c1-4-5-20-34(28-14-7-6-8-15-28)21-11-13-26-17-18-30(32(36)33-27(24-35)19-22-37-3)31(23-26)29-16-10-9-12-25(29)2/h9-10,12,16-18,23-24,27-28H,4-8,11,13-15,19-22H2,1-3H3,(H,33,36)/t27-/m0/s1
InChIKeySBFACKLNCGBXFI-MHZLTWQESA-N
MW522.80 g/mol
LogP7.08
Rot. Bonds15

About 4-[3-[butyl(cyclohexyl)amino]propyl]-2-(2-methylphenyl)-N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

4-[3-[butyl(cyclohexyl)amino]propyl]-2-(2-methylphenyl)-N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 88576007) has the molecular formula C32H46N2O2S and a molecular weight of 522.80 g/mol. Its IUPAC name is 4-[3-[butyl(cyclohexyl)amino]propyl]-2-(2-methylphenyl)-N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-[3-[butyl(cyclohexyl)amino]propyl]-2-(2-methylphenyl)-N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID88576007
Molecular FormulaC32H46N2O2S
Molecular Weight522.80 g/mol
Exact Mass522.33
IUPAC Name4-[3-[butyl(cyclohexyl)amino]propyl]-2-(2-methylphenyl)-N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCCCCN(CCCc1ccc(C(=O)N[C@H](C=O)CCSC)c(-c2ccccc2C)c1)C1CCCCC1
InChIInChI=1S/C32H46N2O2S/c1-4-5-20-34(28-14-7-6-8-15-28)21-11-13-26-17-18-30(32(36)33-27(24-35)19-22-37-3)31(23-26)29-16-10-9-12-25(29)2/h9-10,12,16-18,23-24,27-28H,4-8,11,13-15,19-22H2,1-3H3,(H,33,36)/t27-/m0/s1
InChIKeySBFACKLNCGBXFI-MHZLTWQESA-N
XLogP7.08
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.80
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[butyl(cyclohexyl)amino]propyl]-2-(2-methylphenyl)-N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-[3-[butyl(cyclohexyl)amino]propyl]-2-(2-methylphenyl)-N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 88576007) is 4-[3-[butyl(cyclohexyl)amino]propyl]-2-(2-methylphenyl)-N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-[3-[butyl(cyclohexyl)amino]propyl]-2-(2-methylphenyl)-N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-[3-[butyl(cyclohexyl)amino]propyl]-2-(2-methylphenyl)-N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CCCCN(CCCc1ccc(C(=O)N[C@H](C=O)CCSC)c(-c2ccccc2C)c1)C1CCCCC1.
What is the InChIKey of 4-[3-[butyl(cyclohexyl)amino]propyl]-2-(2-methylphenyl)-N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is SBFACKLNCGBXFI-MHZLTWQESA-N. The full InChI is InChI=1S/C32H46N2O2S/c1-4-5-20-34(28-14-7-6-8-15-28)21-11-13-26-17-18-30(32(36)33-27(24-35)19-22-37-3)31(23-26)29-16-10-9-12-25(29)2/h9-10,12,16-18,23-24,27-28H,4-8,11,13-15,19-22H2,1-3H3,(H,33,36)/t27-/m0/s1.
What are the key properties of 4-[3-[butyl(cyclohexyl)amino]propyl]-2-(2-methylphenyl)-N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
4-[3-[butyl(cyclohexyl)amino]propyl]-2-(2-methylphenyl)-N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 522.80 g/mol, XLogP of 7.08, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[butyl(cyclohexyl)amino]propyl]-2-(2-methylphenyl)-N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 88576007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).