(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide

C27H36Cl2N2O3 — CID 100725224

About (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide

(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide (PubChem CID 100725224) has the molecular formula C27H36Cl2N2O3 and a molecular weight of 507.50 g/mol. Its IUPAC name is (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
• PubChem CID: 100725224
• Molecular Formula: C27H36Cl2N2O3
• Molecular Weight: 507.50 g/mol
• Exact Mass: 506.21
• IUPAC Name: (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
• SMILES: CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)(C)C
• InChI: InChI=1S/C27H36Cl2N2O3/c1-7-18(3)30-26(33)23(8-2)31(16-19-13-14-20(28)15-22(19)29)25(32)17-34-24-12-10-9-11-21(24)27(4,5)6/h9-15,18,23H,7-8,16-17H2,1-6H3,(H,30,33)/t18-,23-/m1/s1
• InChIKey: NHGIFJLVTOAQEG-WZONZLPQSA-N
• XLogP: 6.39
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.50
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide?

The IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide (CID 100725224) is (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide.

What is the SMILES notation for (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide?

The canonical SMILES for (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide is CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)(C)C.

What is the InChIKey of (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide?

The InChIKey is NHGIFJLVTOAQEG-WZONZLPQSA-N. The full InChI is InChI=1S/C27H36Cl2N2O3/c1-7-18(3)30-26(33)23(8-2)31(16-19-13-14-20(28)15-22(19)29)25(32)17-34-24-12-10-9-11-21(24)27(4,5)6/h9-15,18,23H,7-8,16-17H2,1-6H3,(H,30,33)/t18-,23-/m1/s1.

What are the key properties of (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide?

(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide has a molecular weight of 507.50 g/mol, XLogP of 6.39, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide is sourced from PubChem (CID 100725224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).