(2S)-2-[benzyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

C33H40N2O3 — CID 100574876

IUPAC(2S)-2-[benzyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCC(C)c1ccc(OCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C33H40N2O3/c1-25(2)28-18-20-30(21-19-28)38-24-32(36)35(23-27-14-8-4-9-15-27)31(22-26-12-6-3-7-13-26)33(37)34-29-16-10-5-11-17-29/h3-4,6-9,12-15,18-21,25,29,31H,5,10-11,16-17,22-24H2,1-2H3,(H,34,37)/t31-/m0/s1
InChIKeyASTUCIMDVUQKTR-HKBQPEDESA-N
MW512.69 g/mol
LogP6.28
Rot. Bonds11

About (2S)-2-[benzyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2S)-2-[benzyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100574876) has the molecular formula C33H40N2O3 and a molecular weight of 512.69 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID100574876
Molecular FormulaC33H40N2O3
Molecular Weight512.69 g/mol
Exact Mass512.30
IUPAC Name(2S)-2-[benzyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCC(C)c1ccc(OCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C33H40N2O3/c1-25(2)28-18-20-30(21-19-28)38-24-32(36)35(23-27-14-8-4-9-15-27)31(22-26-12-6-3-7-13-26)33(37)34-29-16-10-5-11-17-29/h3-4,6-9,12-15,18-21,25,29,31H,5,10-11,16-17,22-24H2,1-2H3,(H,34,37)/t31-/m0/s1
InChIKeyASTUCIMDVUQKTR-HKBQPEDESA-N
XLogP6.28
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.69
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100517235
(2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100584496
2-[benzyl-[2-(4-bromophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175810
(2R)-2-[[2-(4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100504153
2-[[2-(4-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176570
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133251165
(2R)-2-[benzyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100574328
N-cyclohexyl-2-[[2-(4-methoxyphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133176572
2-[benzyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175814
(2S)-2-[benzyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100574698
(2S)-2-[(4-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100605324
(2R)-2-[(4-chlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100605866

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[benzyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100574876) is (2S)-2-[benzyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[benzyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[benzyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is CC(C)c1ccc(OCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of (2S)-2-[benzyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is ASTUCIMDVUQKTR-HKBQPEDESA-N. The full InChI is InChI=1S/C33H40N2O3/c1-25(2)28-18-20-30(21-19-28)38-24-32(36)35(23-27-14-8-4-9-15-27)31(22-26-12-6-3-7-13-26)33(37)34-29-16-10-5-11-17-29/h3-4,6-9,12-15,18-21,25,29,31H,5,10-11,16-17,22-24H2,1-2H3,(H,34,37)/t31-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2S)-2-[benzyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 512.69 g/mol, XLogP of 6.28, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100574876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).