(2S)-2-[(4-methoxyphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-(2-methylpropyl)butanamide

C28H40N2O3 — CID 100507971

About (2S)-2-[(4-methoxyphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-(2-methylpropyl)butanamide

(2S)-2-[(4-methoxyphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 100507971) has the molecular formula C28H40N2O3 and a molecular weight of 452.64 g/mol. Its IUPAC name is (2S)-2-[(4-methoxyphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

• Compound Name: (2S)-2-[(4-methoxyphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-(2-methylpropyl)butanamide
• PubChem CID: 100507971
• Molecular Formula: C28H40N2O3
• Molecular Weight: 452.64 g/mol
• Exact Mass: 452.30
• IUPAC Name: (2S)-2-[(4-methoxyphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-(2-methylpropyl)butanamide
• SMILES: CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(C(C)C)cc1
• InChI: InChI=1S/C28H40N2O3/c1-7-26(28(32)29-18-20(2)3)30(19-23-10-15-25(33-6)16-11-23)27(31)17-12-22-8-13-24(14-9-22)21(4)5/h8-11,13-16,20-21,26H,7,12,17-19H2,1-6H3,(H,29,32)/t26-/m0/s1
• InChIKey: ZCSISUFUBOZIHQ-SANMLTNESA-N
• XLogP: 5.33
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.64
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methoxyphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-(2-methylpropyl)butanamide?

The IUPAC name of (2S)-2-[(4-methoxyphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-(2-methylpropyl)butanamide (CID 100507971) is (2S)-2-[(4-methoxyphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-(2-methylpropyl)butanamide.

What is the SMILES notation for (2S)-2-[(4-methoxyphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-(2-methylpropyl)butanamide?

The canonical SMILES for (2S)-2-[(4-methoxyphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-(2-methylpropyl)butanamide is CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(C(C)C)cc1.

What is the InChIKey of (2S)-2-[(4-methoxyphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-(2-methylpropyl)butanamide?

The InChIKey is ZCSISUFUBOZIHQ-SANMLTNESA-N. The full InChI is InChI=1S/C28H40N2O3/c1-7-26(28(32)29-18-20(2)3)30(19-23-10-15-25(33-6)16-11-23)27(31)17-12-22-8-13-24(14-9-22)21(4)5/h8-11,13-16,20-21,26H,7,12,17-19H2,1-6H3,(H,29,32)/t26-/m0/s1.

What are the key properties of (2S)-2-[(4-methoxyphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-(2-methylpropyl)butanamide?

(2S)-2-[(4-methoxyphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 452.64 g/mol, XLogP of 5.33, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-methoxyphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 100507971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).