(2R)-2-[(3-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

C34H41BrN2O3 — CID 100632283

About (2R)-2-[(3-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2R)-2-[(3-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100632283) has the molecular formula C34H41BrN2O3 and a molecular weight of 605.62 g/mol. Its IUPAC name is (2R)-2-[(3-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(3-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
• PubChem CID: 100632283
• Molecular Formula: C34H41BrN2O3
• Molecular Weight: 605.62 g/mol
• Exact Mass: 604.23
• IUPAC Name: (2R)-2-[(3-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
• SMILES: CC(C)(C)c1ccccc1OCC(=O)N(Cc1cccc(Br)c1)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C34H41BrN2O3/c1-34(2,3)29-19-10-11-20-31(29)40-24-32(38)37(23-26-15-12-16-27(35)21-26)30(22-25-13-6-4-7-14-25)33(39)36-28-17-8-5-9-18-28/h4,6-7,10-16,19-21,28,30H,5,8-9,17-18,22-24H2,1-3H3,(H,36,39)/t30-/m1/s1
• InChIKey: VYYLFXMSIZGOEM-SSEXGKCCSA-N
• XLogP: 7.21
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.62
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100632283) is (2R)-2-[(3-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[(3-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[(3-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is CC(C)(C)c1ccccc1OCC(=O)N(Cc1cccc(Br)c1)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1.

What is the InChIKey of (2R)-2-[(3-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The InChIKey is VYYLFXMSIZGOEM-SSEXGKCCSA-N. The full InChI is InChI=1S/C34H41BrN2O3/c1-34(2,3)29-19-10-11-20-31(29)40-24-32(38)37(23-26-15-12-16-27(35)21-26)30(22-25-13-6-4-7-14-25)33(39)36-28-17-8-5-9-18-28/h4,6-7,10-16,19-21,28,30H,5,8-9,17-18,22-24H2,1-3H3,(H,36,39)/t30-/m1/s1.

What are the key properties of (2R)-2-[(3-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?

(2R)-2-[(3-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 605.62 g/mol, XLogP of 7.21, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100632283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).