(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide

C26H34N2O5 — CID 100508487

About (2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide

(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 100508487) has the molecular formula C26H34N2O5 and a molecular weight of 454.57 g/mol. Its IUPAC name is (2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

• Compound Name: (2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
• PubChem CID: 100508487
• Molecular Formula: C26H34N2O5
• Molecular Weight: 454.57 g/mol
• Exact Mass: 454.25
• IUPAC Name: (2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
• SMILES: CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H34N2O5/c1-5-22(26(30)27-15-18(2)3)28(16-20-6-10-21(31-4)11-7-20)25(29)13-9-19-8-12-23-24(14-19)33-17-32-23/h6-8,10-12,14,18,22H,5,9,13,15-17H2,1-4H3,(H,27,30)/t22-/m0/s1
• InChIKey: FBLLCSAISUSDDX-QFIPXVFZSA-N
• XLogP: 3.94
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.57
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?

The IUPAC name of (2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide (CID 100508487) is (2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide.

What is the SMILES notation for (2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?

The canonical SMILES for (2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide is CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc2c(c1)OCO2.

What is the InChIKey of (2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?

The InChIKey is FBLLCSAISUSDDX-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H34N2O5/c1-5-22(26(30)27-15-18(2)3)28(16-20-6-10-21(31-4)11-7-20)25(29)13-9-19-8-12-23-24(14-19)33-17-32-23/h6-8,10-12,14,18,22H,5,9,13,15-17H2,1-4H3,(H,27,30)/t22-/m0/s1.

What are the key properties of (2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?

(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 454.57 g/mol, XLogP of 3.94, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 100508487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).