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

C29H41N3O6S — CID 125096109

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

(2S)-N-[(2S)-butan-2-yl]-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]butanamide (PubChem CID 125096109) has the molecular formula C29H41N3O6S and a molecular weight of 559.73 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-butan-2-yl]-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]butanamide
• PubChem CID: 125096109
• Molecular Formula: C29H41N3O6S
• Molecular Weight: 559.73 g/mol
• Exact Mass: 559.27
• IUPAC Name: (2S)-N-[(2S)-butan-2-yl]-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]butanamide
• SMILES: CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O
• InChI: InChI=1S/C29H41N3O6S/c1-6-22(4)30-29(34)25(7-2)31(20-23-12-10-21(3)11-13-23)28(33)9-8-16-32(39(5,35)36)24-14-15-26-27(19-24)38-18-17-37-26/h10-15,19,22,25H,6-9,16-18,20H2,1-5H3,(H,30,34)/t22-,25-/m0/s1
• InChIKey: QJNVOPMQGOVBSM-DHLKQENFSA-N
• XLogP: 4.03
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.73
LogP ≤ 5	4.03
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-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]butanamide?

The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]butanamide (CID 125096109) is (2S)-N-[(2S)-butan-2-yl]-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]butanamide.

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

The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]butanamide is CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O.

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

The InChIKey is QJNVOPMQGOVBSM-DHLKQENFSA-N. The full InChI is InChI=1S/C29H41N3O6S/c1-6-22(4)30-29(34)25(7-2)31(20-23-12-10-21(3)11-13-23)28(33)9-8-16-32(39(5,35)36)24-14-15-26-27(19-24)38-18-17-37-26/h10-15,19,22,25H,6-9,16-18,20H2,1-5H3,(H,30,34)/t22-,25-/m0/s1.

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

(2S)-N-[(2S)-butan-2-yl]-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]butanamide has a molecular weight of 559.73 g/mol, XLogP of 4.03, 13 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-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 125096109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).