(2R)-2-[(4-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C31H37BrN2O3 — CID 100527224

About (2R)-2-[(4-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

(2R)-2-[(4-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 100527224) has the molecular formula C31H37BrN2O3 and a molecular weight of 565.55 g/mol. Its IUPAC name is (2R)-2-[(4-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(4-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 100527224
• Molecular Formula: C31H37BrN2O3
• Molecular Weight: 565.55 g/mol
• Exact Mass: 564.20
• IUPAC Name: (2R)-2-[(4-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• SMILES: CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C31H37BrN2O3/c1-22(2)33-30(36)28(19-23-9-7-6-8-10-23)34(20-24-11-15-26(32)16-12-24)29(35)21-37-27-17-13-25(14-18-27)31(3,4)5/h6-18,22,28H,19-21H2,1-5H3,(H,33,36)/t28-/m1/s1
• InChIKey: AJASLIHHWIZVJW-MUUNZHRXSA-N
• XLogP: 6.29
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.55
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 100527224) is (2R)-2-[(4-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

What is the SMILES notation for (2R)-2-[(4-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The canonical SMILES for (2R)-2-[(4-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(C(C)(C)C)cc1.

What is the InChIKey of (2R)-2-[(4-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The InChIKey is AJASLIHHWIZVJW-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H37BrN2O3/c1-22(2)33-30(36)28(19-23-9-7-6-8-10-23)34(20-24-11-15-26(32)16-12-24)29(35)21-37-27-17-13-25(14-18-27)31(3,4)5/h6-18,22,28H,19-21H2,1-5H3,(H,33,36)/t28-/m1/s1.

What are the key properties of (2R)-2-[(4-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

(2R)-2-[(4-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 565.55 g/mol, XLogP of 6.29, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 100527224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).