(2S)-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-(2-phenylethyl)amino]-N-propylbutanamide

C28H39N3O6S — CID 100637426

About (2S)-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-(2-phenylethyl)amino]-N-propylbutanamide

(2S)-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-(2-phenylethyl)amino]-N-propylbutanamide (PubChem CID 100637426) has the molecular formula C28H39N3O6S and a molecular weight of 545.70 g/mol. Its IUPAC name is (2S)-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-(2-phenylethyl)amino]-N-propylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-(2-phenylethyl)amino]-N-propylbutanamide
• PubChem CID: 100637426
• Molecular Formula: C28H39N3O6S
• Molecular Weight: 545.70 g/mol
• Exact Mass: 545.26
• IUPAC Name: (2S)-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-(2-phenylethyl)amino]-N-propylbutanamide
• SMILES: CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O
• InChI: InChI=1S/C28H39N3O6S/c1-4-16-29-28(33)24(5-2)30(18-15-22-10-7-6-8-11-22)27(32)12-9-17-31(38(3,34)35)23-13-14-25-26(21-23)37-20-19-36-25/h6-8,10-11,13-14,21,24H,4-5,9,12,15-20H2,1-3H3,(H,29,33)/t24-/m0/s1
• InChIKey: ZMYWBPXSEJLNBS-DEOSSOPVSA-N
• XLogP: 3.38
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.70
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-(2-phenylethyl)amino]-N-propylbutanamide?

The IUPAC name of (2S)-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-(2-phenylethyl)amino]-N-propylbutanamide (CID 100637426) is (2S)-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-(2-phenylethyl)amino]-N-propylbutanamide.

What is the SMILES notation for (2S)-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-(2-phenylethyl)amino]-N-propylbutanamide?

The canonical SMILES for (2S)-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-(2-phenylethyl)amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O.

What is the InChIKey of (2S)-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-(2-phenylethyl)amino]-N-propylbutanamide?

The InChIKey is ZMYWBPXSEJLNBS-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H39N3O6S/c1-4-16-29-28(33)24(5-2)30(18-15-22-10-7-6-8-11-22)27(32)12-9-17-31(38(3,34)35)23-13-14-25-26(21-23)37-20-19-36-25/h6-8,10-11,13-14,21,24H,4-5,9,12,15-20H2,1-3H3,(H,29,33)/t24-/m0/s1.

What are the key properties of (2S)-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-(2-phenylethyl)amino]-N-propylbutanamide?

(2S)-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-(2-phenylethyl)amino]-N-propylbutanamide has a molecular weight of 545.70 g/mol, XLogP of 3.38, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-(2-phenylethyl)amino]-N-propylbutanamide is sourced from PubChem (CID 100637426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).