(2S)-2-[(4-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

C31H35BrN2O4 — CID 100633054

IUPAC(2S)-2-[(4-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCOc1ccc(OCC(=O)N(Cc2ccc(Br)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C31H35BrN2O4/c1-37-27-16-18-28(19-17-27)38-22-30(35)34(21-24-12-14-25(32)15-13-24)29(20-23-8-4-2-5-9-23)31(36)33-26-10-6-3-7-11-26/h2,4-5,8-9,12-19,26,29H,3,6-7,10-11,20-22H2,1H3,(H,33,36)/t29-/m0/s1
InChIKeyDFBBKAKMLCJVRG-LJAQVGFWSA-N
MW579.54 g/mol
LogP5.93
Rot. Bonds11

About (2S)-2-[(4-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2S)-2-[(4-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100633054) has the molecular formula C31H35BrN2O4 and a molecular weight of 579.54 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID100633054
Molecular FormulaC31H35BrN2O4
Molecular Weight579.54 g/mol
Exact Mass578.18
IUPAC Name(2S)-2-[(4-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCOc1ccc(OCC(=O)N(Cc2ccc(Br)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C31H35BrN2O4/c1-37-27-16-18-28(19-17-27)38-22-30(35)34(21-24-12-14-25(32)15-13-24)29(20-23-8-4-2-5-9-23)31(36)33-26-10-6-3-7-11-26/h2,4-5,8-9,12-19,26,29H,3,6-7,10-11,20-22H2,1H3,(H,33,36)/t29-/m0/s1
InChIKeyDFBBKAKMLCJVRG-LJAQVGFWSA-N
XLogP5.93
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.54
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[benzyl-[2-(4-bromophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175810
2-[(4-bromophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253444
N-cyclohexyl-2-[[2-(4-methoxyphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133176572
N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxyphenoxy)butanamide
CID 100638233
(2S)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100518660
(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100507174
(2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100513841
(2R)-2-[(4-bromophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100523641
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
(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100649561
(2R)-N-cyclohexyl-2-[[2-(4-methoxyphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100576302

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100633054) is (2S)-2-[(4-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is COc1ccc(OCC(=O)N(Cc2ccc(Br)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of (2S)-2-[(4-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is DFBBKAKMLCJVRG-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H35BrN2O4/c1-37-27-16-18-28(19-17-27)38-22-30(35)34(21-24-12-14-25(32)15-13-24)29(20-23-8-4-2-5-9-23)31(36)33-26-10-6-3-7-11-26/h2,4-5,8-9,12-19,26,29H,3,6-7,10-11,20-22H2,1H3,(H,33,36)/t29-/m0/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2S)-2-[(4-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 579.54 g/mol, XLogP of 5.93, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100633054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).