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

C26H34BrN3O6S — CID 125107400

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

(2S)-2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide (PubChem CID 125107400) has the molecular formula C26H34BrN3O6S and a molecular weight of 596.54 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
• PubChem CID: 125107400
• Molecular Formula: C26H34BrN3O6S
• Molecular Weight: 596.54 g/mol
• Exact Mass: 595.14
• IUPAC Name: (2S)-2-[(3-bromophenyl)methyl-[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(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC
• InChI: InChI=1S/C26H34BrN3O6S/c1-5-18(3)28-26(32)19(4)29(16-20-8-7-9-21(27)14-20)25(31)17-30(37(33,34)6-2)22-10-11-23-24(15-22)36-13-12-35-23/h7-11,14-15,18-19H,5-6,12-13,16-17H2,1-4H3,(H,28,32)/t18-,19+/m1/s1
• InChIKey: MXPFKQMGHREBAN-MOPGFXCFSA-N
• XLogP: 3.71
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.54
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide (CID 125107400) is (2S)-2-[(3-bromophenyl)methyl-[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 (2S)-2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide?

The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-[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(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC.

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

The InChIKey is MXPFKQMGHREBAN-MOPGFXCFSA-N. The full InChI is InChI=1S/C26H34BrN3O6S/c1-5-18(3)28-26(32)19(4)29(16-20-8-7-9-21(27)14-20)25(31)17-30(37(33,34)6-2)22-10-11-23-24(15-22)36-13-12-35-23/h7-11,14-15,18-19H,5-6,12-13,16-17H2,1-4H3,(H,28,32)/t18-,19+/m1/s1.

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

(2S)-2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide has a molecular weight of 596.54 g/mol, XLogP of 3.71, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide is sourced from PubChem (CID 125107400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).