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

C31H43N3O6S — CID 100534944

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

(2S)-N-cyclohexyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(2-methylphenyl)methyl]amino]butanamide (PubChem CID 100534944) has the molecular formula C31H43N3O6S and a molecular weight of 585.77 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(2-methylphenyl)methyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-cyclohexyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(2-methylphenyl)methyl]amino]butanamide
• PubChem CID: 100534944
• Molecular Formula: C31H43N3O6S
• Molecular Weight: 585.77 g/mol
• Exact Mass: 585.29
• IUPAC Name: (2S)-N-cyclohexyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(2-methylphenyl)methyl]amino]butanamide
• SMILES: CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O
• InChI: InChI=1S/C31H43N3O6S/c1-4-27(31(36)32-25-13-6-5-7-14-25)33(22-24-12-9-8-11-23(24)2)30(35)15-10-18-34(41(3,37)38)26-16-17-28-29(21-26)40-20-19-39-28/h8-9,11-12,16-17,21,25,27H,4-7,10,13-15,18-20,22H2,1-3H3,(H,32,36)/t27-/m0/s1
• InChIKey: CUFKZJSKTNSNDS-MHZLTWQESA-N
• XLogP: 4.57
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.77
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-N-cyclohexyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(2-methylphenyl)methyl]amino]butanamide (CID 100534944) is (2S)-N-cyclohexyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(2-methylphenyl)methyl]amino]butanamide.

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

The canonical SMILES for (2S)-N-cyclohexyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(2-methylphenyl)methyl]amino]butanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O.

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

The InChIKey is CUFKZJSKTNSNDS-MHZLTWQESA-N. The full InChI is InChI=1S/C31H43N3O6S/c1-4-27(31(36)32-25-13-6-5-7-14-25)33(22-24-12-9-8-11-23(24)2)30(35)15-10-18-34(41(3,37)38)26-16-17-28-29(21-26)40-20-19-39-28/h8-9,11-12,16-17,21,25,27H,4-7,10,13-15,18-20,22H2,1-3H3,(H,32,36)/t27-/m0/s1.

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

(2S)-N-cyclohexyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(2-methylphenyl)methyl]amino]butanamide has a molecular weight of 585.77 g/mol, XLogP of 4.57, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclohexyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(2-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 100534944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).