(2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C35H44N2O3 — CID 100589159

IUPAC(2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1ccc(CN(C(=O)COc2ccc(C(C)(C)C)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C35H44N2O3/c1-26-15-17-28(18-16-26)24-37(33(38)25-40-31-21-19-29(20-22-31)35(2,3)4)32(23-27-11-7-5-8-12-27)34(39)36-30-13-9-6-10-14-30/h5,7-8,11-12,15-22,30,32H,6,9-10,13-14,23-25H2,1-4H3,(H,36,39)/t32-/m0/s1
InChIKeyDRRBUOLPYNPKOD-YTTGMZPUSA-N
MW540.75 g/mol
LogP6.76
Rot. Bonds10

About (2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100589159) has the molecular formula C35H44N2O3 and a molecular weight of 540.75 g/mol. Its IUPAC name is (2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID100589159
Molecular FormulaC35H44N2O3
Molecular Weight540.75 g/mol
Exact Mass540.34
IUPAC Name(2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1ccc(CN(C(=O)COc2ccc(C(C)(C)C)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C35H44N2O3/c1-26-15-17-28(18-16-26)24-37(33(38)25-40-31-21-19-29(20-22-31)35(2,3)4)32(23-27-11-7-5-8-12-27)34(39)36-30-13-9-6-10-14-30/h5,7-8,11-12,15-22,30,32H,6,9-10,13-14,23-25H2,1-4H3,(H,36,39)/t32-/m0/s1
InChIKeyDRRBUOLPYNPKOD-YTTGMZPUSA-N
XLogP6.76
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.75
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclohexyl-2-[[2-(4-methoxyphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133176572
2-[(4-bromophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253444
2-[[2-(4-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176570
(2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100588604
(2R)-N-cyclohexyl-2-[[2-(4-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100585638
2-[[2-(4-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132619467
(2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100536907
(2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100610238
2-[[2-(4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133212525
(2R)-2-[benzyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100574328
(2R)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100589148
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247420

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100589159) is (2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is Cc1ccc(CN(C(=O)COc2ccc(C(C)(C)C)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of (2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is DRRBUOLPYNPKOD-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H44N2O3/c1-26-15-17-28(18-16-26)24-37(33(38)25-40-31-21-19-29(20-22-31)35(2,3)4)32(23-27-11-7-5-8-12-27)34(39)36-30-13-9-6-10-14-30/h5,7-8,11-12,15-22,30,32H,6,9-10,13-14,23-25H2,1-4H3,(H,36,39)/t32-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 540.75 g/mol, XLogP of 6.76, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100589159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).