(2R)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide

C29H42N2O3 — CID 100500273

About (2R)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide

(2R)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 100500273) has the molecular formula C29H42N2O3 and a molecular weight of 466.67 g/mol. Its IUPAC name is (2R)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

• Compound Name: (2R)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
• PubChem CID: 100500273
• Molecular Formula: C29H42N2O3
• Molecular Weight: 466.67 g/mol
• Exact Mass: 466.32
• IUPAC Name: (2R)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
• SMILES: CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C29H42N2O3/c1-8-26(28(33)30-19-21(2)3)31(20-23-10-9-11-25(18-23)34-7)27(32)17-14-22-12-15-24(16-13-22)29(4,5)6/h9-13,15-16,18,21,26H,8,14,17,19-20H2,1-7H3,(H,30,33)/t26-/m1/s1
• InChIKey: KXZYDFYOMJDVRH-AREMUKBSSA-N
• XLogP: 5.50
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.67
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?

The IUPAC name of (2R)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide (CID 100500273) is (2R)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide.

What is the SMILES notation for (2R)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?

The canonical SMILES for (2R)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide is CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C(C)(C)C)cc1.

What is the InChIKey of (2R)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?

The InChIKey is KXZYDFYOMJDVRH-AREMUKBSSA-N. The full InChI is InChI=1S/C29H42N2O3/c1-8-26(28(33)30-19-21(2)3)31(20-23-10-9-11-25(18-23)34-7)27(32)17-14-22-12-15-24(16-13-22)29(4,5)6/h9-13,15-16,18,21,26H,8,14,17,19-20H2,1-7H3,(H,30,33)/t26-/m1/s1.

What are the key properties of (2R)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?

(2R)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 466.67 g/mol, XLogP of 5.50, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 100500273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).