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

C28H40N2O3 — CID 100608946

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

(2R)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100608946) has the molecular formula C28H40N2O3 and a molecular weight of 452.64 g/mol. Its IUPAC name is (2R)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

• Compound Name: (2R)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
• PubChem CID: 100608946
• Molecular Formula: C28H40N2O3
• Molecular Weight: 452.64 g/mol
• Exact Mass: 452.30
• IUPAC Name: (2R)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
• SMILES: CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C28H40N2O3/c1-7-18-29-27(32)25(8-2)30(20-22-10-9-11-24(19-22)33-6)26(31)17-14-21-12-15-23(16-13-21)28(3,4)5/h9-13,15-16,19,25H,7-8,14,17-18,20H2,1-6H3,(H,29,32)/t25-/m1/s1
• InChIKey: KGODIZQYLOKVSA-RUZDIDTESA-N
• XLogP: 5.26
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.64
LogP ≤ 5	5.26
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-propylbutanamide?

The IUPAC name of (2R)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide (CID 100608946) is (2R)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide.

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

The canonical SMILES for (2R)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)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-propylbutanamide?

The InChIKey is KGODIZQYLOKVSA-RUZDIDTESA-N. The full InChI is InChI=1S/C28H40N2O3/c1-7-18-29-27(32)25(8-2)30(20-22-10-9-11-24(19-22)33-6)26(31)17-14-21-12-15-23(16-13-21)28(3,4)5/h9-13,15-16,19,25H,7-8,14,17-18,20H2,1-6H3,(H,29,32)/t25-/m1/s1.

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

(2R)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 452.64 g/mol, XLogP of 5.26, 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-propylbutanamide is sourced from PubChem (CID 100608946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).