(2S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide

C26H35N3O6S — CID 100724569

About (2S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide

(2S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide (PubChem CID 100724569) has the molecular formula C26H35N3O6S and a molecular weight of 517.65 g/mol. Its IUPAC name is (2S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
• PubChem CID: 100724569
• Molecular Formula: C26H35N3O6S
• Molecular Weight: 517.65 g/mol
• Exact Mass: 517.22
• IUPAC Name: (2S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
• SMILES: CCS(=O)(=O)N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC(C)C)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C26H35N3O6S/c1-5-36(32,33)29(22-11-12-23-24(17-22)35-16-15-34-23)18-25(30)28(20(4)26(31)27-19(2)3)14-13-21-9-7-6-8-10-21/h6-12,17,19-20H,5,13-16,18H2,1-4H3,(H,27,31)/t20-/m0/s1
• InChIKey: OMCMMPHAUCZQRQ-FQEVSTJZSA-N
• XLogP: 2.60
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.65
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide?

The IUPAC name of (2S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide (CID 100724569) is (2S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide.

What is the SMILES notation for (2S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide?

The canonical SMILES for (2S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide is CCS(=O)(=O)N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC(C)C)c1ccc2c(c1)OCCO2.

What is the InChIKey of (2S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide?

The InChIKey is OMCMMPHAUCZQRQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H35N3O6S/c1-5-36(32,33)29(22-11-12-23-24(17-22)35-16-15-34-23)18-25(30)28(20(4)26(31)27-19(2)3)14-13-21-9-7-6-8-10-21/h6-12,17,19-20H,5,13-16,18H2,1-4H3,(H,27,31)/t20-/m0/s1.

What are the key properties of (2S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide?

(2S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide has a molecular weight of 517.65 g/mol, XLogP of 2.60, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100724569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).