(2R)-2-[benzyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide

C26H35N3O6S — CID 100520581

About (2R)-2-[benzyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide

(2R)-2-[benzyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide (PubChem CID 100520581) has the molecular formula C26H35N3O6S and a molecular weight of 517.65 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-[benzyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
• PubChem CID: 100520581
• Molecular Formula: C26H35N3O6S
• Molecular Weight: 517.65 g/mol
• Exact Mass: 517.22
• IUPAC Name: (2R)-2-[benzyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
• SMILES: CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC
• InChI: InChI=1S/C26H35N3O6S/c1-5-19(3)27-26(31)20(4)28(17-21-10-8-7-9-11-21)25(30)18-29(36(32,33)6-2)22-12-13-23-24(16-22)35-15-14-34-23/h7-13,16,19-20H,5-6,14-15,17-18H2,1-4H3,(H,27,31)/t19-,20-/m1/s1
• InChIKey: LAVQBLNQNIQFNY-WOJBJXKFSA-N
• XLogP: 2.95
• 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	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[benzyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide (CID 100520581) is (2R)-2-[benzyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide.

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

The canonical SMILES for (2R)-2-[benzyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide is CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC.

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

The InChIKey is LAVQBLNQNIQFNY-WOJBJXKFSA-N. The full InChI is InChI=1S/C26H35N3O6S/c1-5-19(3)27-26(31)20(4)28(17-21-10-8-7-9-11-21)25(30)18-29(36(32,33)6-2)22-12-13-23-24(16-22)35-15-14-34-23/h7-13,16,19-20H,5-6,14-15,17-18H2,1-4H3,(H,27,31)/t19-,20-/m1/s1.

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

(2R)-2-[benzyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide has a molecular weight of 517.65 g/mol, XLogP of 2.95, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[benzyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide is sourced from PubChem (CID 100520581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).