(2R)-N-cyclohexyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide

C33H40N2O3 — CID 100585744

IUPAC(2R)-N-cyclohexyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCc1cccc(CN(C(=O)COc2cccc(C)c2C)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C33H40N2O3/c1-24-12-10-16-28(20-24)22-35(32(36)23-38-31-19-11-13-25(2)26(31)3)30(21-27-14-6-4-7-15-27)33(37)34-29-17-8-5-9-18-29/h4,6-7,10-16,19-20,29-30H,5,8-9,17-18,21-23H2,1-3H3,(H,34,37)/t30-/m1/s1
InChIKeyDAVVENJBDFEILA-SSEXGKCCSA-N
MW512.69 g/mol
LogP6.08
Rot. Bonds10

About (2R)-N-cyclohexyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide

(2R)-N-cyclohexyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 100585744) has the molecular formula C33H40N2O3 and a molecular weight of 512.69 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-cyclohexyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID100585744
Molecular FormulaC33H40N2O3
Molecular Weight512.69 g/mol
Exact Mass512.30
IUPAC Name(2R)-N-cyclohexyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCc1cccc(CN(C(=O)COc2cccc(C)c2C)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C33H40N2O3/c1-24-12-10-16-28(20-24)22-35(32(36)23-38-31-19-11-13-25(2)26(31)3)30(21-27-14-6-4-7-15-27)33(37)34-29-17-8-5-9-18-29/h4,6-7,10-16,19-20,29-30H,5,8-9,17-18,21-23H2,1-3H3,(H,34,37)/t30-/m1/s1
InChIKeyDAVVENJBDFEILA-SSEXGKCCSA-N
XLogP6.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.69
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclopentyl-2-[[2-(2-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133263999
(2S)-2-[(3-chlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100600234
(2R)-N-cyclohexyl-2-[[2-(2-fluorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100585674
(2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100585719
(2S)-N-cyclohexyl-2-[[2-(3-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100585608
(2R)-N-cyclohexyl-2-[[2-(4-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100585638
(2S)-N-cyclohexyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100581094
2-[benzyl-[2-(3-methylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175864
(2R)-2-[(3-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100598901
(2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100630215
(2R)-N-cyclohexyl-2-[(3-methylphenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 100581156
N-cyclopentyl-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133263917

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-cyclohexyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 100585744) is (2R)-N-cyclohexyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-cyclohexyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-cyclohexyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide is Cc1cccc(CN(C(=O)COc2cccc(C)c2C)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1.
What is the InChIKey of (2R)-N-cyclohexyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is DAVVENJBDFEILA-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H40N2O3/c1-24-12-10-16-28(20-24)22-35(32(36)23-38-31-19-11-13-25(2)26(31)3)30(21-27-14-6-4-7-15-27)33(37)34-29-17-8-5-9-18-29/h4,6-7,10-16,19-20,29-30H,5,8-9,17-18,21-23H2,1-3H3,(H,34,37)/t30-/m1/s1.
What are the key properties of (2R)-N-cyclohexyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
(2R)-N-cyclohexyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 512.69 g/mol, XLogP of 6.08, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclohexyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100585744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).