(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C31H34BrClN2O3 — CID 100598549

IUPAC(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1cc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)ccc1Br
InChIInChI=1S/C31H34BrClN2O3/c1-22-17-27(15-16-28(22)32)38-21-30(36)35(20-24-11-8-12-25(33)18-24)29(19-23-9-4-2-5-10-23)31(37)34-26-13-6-3-7-14-26/h2,4-5,8-12,15-18,26,29H,3,6-7,13-14,19-21H2,1H3,(H,34,37)/t29-/m0/s1
InChIKeyDRVXLCRQFPTMBC-LJAQVGFWSA-N
MW597.98 g/mol
LogP6.88
Rot. Bonds10

About (2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100598549) has the molecular formula C31H34BrClN2O3 and a molecular weight of 597.98 g/mol. Its IUPAC name is (2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID100598549
Molecular FormulaC31H34BrClN2O3
Molecular Weight597.98 g/mol
Exact Mass596.14
IUPAC Name(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1cc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)ccc1Br
InChIInChI=1S/C31H34BrClN2O3/c1-22-17-27(15-16-28(22)32)38-21-30(36)35(20-24-11-8-12-25(33)18-24)29(19-23-9-4-2-5-10-23)31(37)34-26-13-6-3-7-14-26/h2,4-5,8-12,15-18,26,29H,3,6-7,13-14,19-21H2,1H3,(H,34,37)/t29-/m0/s1
InChIKeyDRVXLCRQFPTMBC-LJAQVGFWSA-N
XLogP6.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.98
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175724
(2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100507194
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249411
(2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100502428
(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100541616
(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100619501
2-[(3-chlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247839
(2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100598623
2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249421
(2R)-2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100503294
(2R)-2-[(3-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100598901
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133212502

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100598549) is (2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is Cc1cc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)ccc1Br.
What is the InChIKey of (2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is DRVXLCRQFPTMBC-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H34BrClN2O3/c1-22-17-27(15-16-28(22)32)38-21-30(36)35(20-24-11-8-12-25(33)18-24)29(19-23-9-4-2-5-10-23)31(37)34-26-13-6-3-7-14-26/h2,4-5,8-12,15-18,26,29H,3,6-7,13-14,19-21H2,1H3,(H,34,37)/t29-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 597.98 g/mol, XLogP of 6.88, 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-bromo-3-methylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100598549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).