(2S)-2-[benzyl-[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide

C27H37BrN2O3 — CID 100649352

About (2S)-2-[benzyl-[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide

(2S)-2-[benzyl-[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide (PubChem CID 100649352) has the molecular formula C27H37BrN2O3 and a molecular weight of 517.51 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide.

Molecular Properties

• Compound Name: (2S)-2-[benzyl-[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
• PubChem CID: 100649352
• Molecular Formula: C27H37BrN2O3
• Molecular Weight: 517.51 g/mol
• Exact Mass: 516.20
• IUPAC Name: (2S)-2-[benzyl-[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
• SMILES: CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1Br
• InChI: InChI=1S/C27H37BrN2O3/c1-7-19(3)29-26(32)23(8-2)30(17-20-12-10-9-11-13-20)25(31)18-33-24-15-14-21(16-22(24)28)27(4,5)6/h9-16,19,23H,7-8,17-18H2,1-6H3,(H,29,32)/t19-,23+/m1/s1
• InChIKey: NUWMGQGQNWNPOT-XXBNENTESA-N
• XLogP: 5.85
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.51
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide?

The IUPAC name of (2S)-2-[benzyl-[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide (CID 100649352) is (2S)-2-[benzyl-[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide.

What is the SMILES notation for (2S)-2-[benzyl-[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide?

The canonical SMILES for (2S)-2-[benzyl-[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide is CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1Br.

What is the InChIKey of (2S)-2-[benzyl-[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide?

The InChIKey is NUWMGQGQNWNPOT-XXBNENTESA-N. The full InChI is InChI=1S/C27H37BrN2O3/c1-7-19(3)29-26(32)23(8-2)30(17-20-12-10-9-11-13-20)25(31)18-33-24-15-14-21(16-22(24)28)27(4,5)6/h9-16,19,23H,7-8,17-18H2,1-6H3,(H,29,32)/t19-,23+/m1/s1.

What are the key properties of (2S)-2-[benzyl-[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide?

(2S)-2-[benzyl-[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide has a molecular weight of 517.51 g/mol, XLogP of 5.85, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[benzyl-[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide is sourced from PubChem (CID 100649352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).