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

C26H35N3O6S — CID 125106869

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

(2S)-N-[(2S)-butan-2-yl]-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]propanamide (PubChem CID 125106869) has the molecular formula C26H35N3O6S and a molecular weight of 517.65 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-butan-2-yl]-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]propanamide
• PubChem CID: 125106869
• Molecular Formula: C26H35N3O6S
• Molecular Weight: 517.65 g/mol
• Exact Mass: 517.22
• IUPAC Name: (2S)-N-[(2S)-butan-2-yl]-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]propanamide
• SMILES: CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O
• InChI: InChI=1S/C26H35N3O6S/c1-6-19(3)27-26(31)20(4)28(16-21-9-7-8-18(2)14-21)25(30)17-29(36(5,32)33)22-10-11-23-24(15-22)35-13-12-34-23/h7-11,14-15,19-20H,6,12-13,16-17H2,1-5H3,(H,27,31)/t19-,20-/m0/s1
• InChIKey: ZZEYXGWDNIJHIQ-PMACEKPBSA-N
• XLogP: 2.86
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.65
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]propanamide (CID 125106869) is (2S)-N-[(2S)-butan-2-yl]-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]propanamide.

What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]propanamide?

The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]propanamide is CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O.

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

The InChIKey is ZZEYXGWDNIJHIQ-PMACEKPBSA-N. The full InChI is InChI=1S/C26H35N3O6S/c1-6-19(3)27-26(31)20(4)28(16-21-9-7-8-18(2)14-21)25(30)17-29(36(5,32)33)22-10-11-23-24(15-22)35-13-12-34-23/h7-11,14-15,19-20H,6,12-13,16-17H2,1-5H3,(H,27,31)/t19-,20-/m0/s1.

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

(2S)-N-[(2S)-butan-2-yl]-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]propanamide has a molecular weight of 517.65 g/mol, XLogP of 2.86, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-butan-2-yl]-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]propanamide is sourced from PubChem (CID 125106869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).