(2R)-N-[(2S)-butan-2-yl]-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-(2-phenylethyl)amino]propanamide

C26H34N2O4 — CID 100638590

About (2R)-N-[(2S)-butan-2-yl]-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-(2-phenylethyl)amino]propanamide

(2R)-N-[(2S)-butan-2-yl]-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-(2-phenylethyl)amino]propanamide (PubChem CID 100638590) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-(2-phenylethyl)amino]propanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-butan-2-yl]-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-(2-phenylethyl)amino]propanamide
• PubChem CID: 100638590
• Molecular Formula: C26H34N2O4
• Molecular Weight: 438.57 g/mol
• Exact Mass: 438.25
• IUPAC Name: (2R)-N-[(2S)-butan-2-yl]-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-(2-phenylethyl)amino]propanamide
• SMILES: CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C26H34N2O4/c1-4-19(2)27-26(30)20(3)28(15-14-21-8-6-5-7-9-21)25(29)13-11-22-10-12-23-24(18-22)32-17-16-31-23/h5-10,12,18-20H,4,11,13-17H2,1-3H3,(H,27,30)/t19-,20+/m0/s1
• InChIKey: GWHFBCTVHYYICU-VQTJNVASSA-N
• XLogP: 3.76
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.57
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-(2-phenylethyl)amino]propanamide?

The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-(2-phenylethyl)amino]propanamide (CID 100638590) is (2R)-N-[(2S)-butan-2-yl]-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-(2-phenylethyl)amino]propanamide.

What is the SMILES notation for (2R)-N-[(2S)-butan-2-yl]-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-(2-phenylethyl)amino]propanamide?

The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-(2-phenylethyl)amino]propanamide is CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCc1ccc2c(c1)OCCO2.

What is the InChIKey of (2R)-N-[(2S)-butan-2-yl]-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-(2-phenylethyl)amino]propanamide?

The InChIKey is GWHFBCTVHYYICU-VQTJNVASSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-4-19(2)27-26(30)20(3)28(15-14-21-8-6-5-7-9-21)25(29)13-11-22-10-12-23-24(18-22)32-17-16-31-23/h5-10,12,18-20H,4,11,13-17H2,1-3H3,(H,27,30)/t19-,20+/m0/s1.

What are the key properties of (2R)-N-[(2S)-butan-2-yl]-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-(2-phenylethyl)amino]propanamide?

(2R)-N-[(2S)-butan-2-yl]-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-(2-phenylethyl)amino]propanamide has a molecular weight of 438.57 g/mol, XLogP of 3.76, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-butan-2-yl]-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-(2-phenylethyl)amino]propanamide is sourced from PubChem (CID 100638590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).