(2S)-2-[benzyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

C34H42N2O3 — CID 100575908

IUPAC(2S)-2-[benzyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCC(C)(C)c1ccccc1OCC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C34H42N2O3/c1-34(2,3)29-21-13-14-22-31(29)39-25-32(37)36(24-27-17-9-5-10-18-27)30(23-26-15-7-4-8-16-26)33(38)35-28-19-11-6-12-20-28/h4-5,7-10,13-18,21-22,28,30H,6,11-12,19-20,23-25H2,1-3H3,(H,35,38)/t30-/m0/s1
InChIKeyYRJNFXLUJMGUNM-PMERELPUSA-N
MW526.72 g/mol
LogP6.45
Rot. Bonds10

About (2S)-2-[benzyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2S)-2-[benzyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100575908) has the molecular formula C34H42N2O3 and a molecular weight of 526.72 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID100575908
Molecular FormulaC34H42N2O3
Molecular Weight526.72 g/mol
Exact Mass526.32
IUPAC Name(2S)-2-[benzyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCC(C)(C)c1ccccc1OCC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C34H42N2O3/c1-34(2,3)29-21-13-14-22-31(29)39-25-32(37)36(24-27-17-9-5-10-18-27)30(23-26-15-7-4-8-16-26)33(38)35-28-19-11-6-12-20-28/h4-5,7-10,13-18,21-22,28,30H,6,11-12,19-20,23-25H2,1-3H3,(H,35,38)/t30-/m0/s1
InChIKeyYRJNFXLUJMGUNM-PMERELPUSA-N
XLogP6.45
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.72
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100622413
(2S)-2-[benzyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexylbutanamide
CID 100528386
2-[benzyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexylbutanamide
CID 132614690
2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177538
(2R)-2-[(3-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100632283
2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248157
2-[(3-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249490
2-[benzyl-[2-(2-fluorophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175884
(2S)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100548825
2-[benzyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175887
(2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100513860
(2R)-2-[(4-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100528494

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[benzyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100575908) is (2S)-2-[benzyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[benzyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[benzyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is CC(C)(C)c1ccccc1OCC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1.
What is the InChIKey of (2S)-2-[benzyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is YRJNFXLUJMGUNM-PMERELPUSA-N. The full InChI is InChI=1S/C34H42N2O3/c1-34(2,3)29-21-13-14-22-31(29)39-25-32(37)36(24-27-17-9-5-10-18-27)30(23-26-15-7-4-8-16-26)33(38)35-28-19-11-6-12-20-28/h4-5,7-10,13-18,21-22,28,30H,6,11-12,19-20,23-25H2,1-3H3,(H,35,38)/t30-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2S)-2-[benzyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 526.72 g/mol, XLogP of 6.45, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100575908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).