methyl (2S)-2-[methyl(methylsulfonyl)amino]-3-[4-[2,4,4-trimethyl-5-[(N'-methylcarbamimidoyl)amino]oxyhexoxy]phenyl]propanoate

C23H40N4O6S — CID 59873644

About methyl (2S)-2-[methyl(methylsulfonyl)amino]-3-[4-[2,4,4-trimethyl-5-[(N'-methylcarbamimidoyl)amino]oxyhexoxy]phenyl]propanoate

methyl (2S)-2-[methyl(methylsulfonyl)amino]-3-[4-[2,4,4-trimethyl-5-[(N'-methylcarbamimidoyl)amino]oxyhexoxy]phenyl]propanoate (PubChem CID 59873644) has the molecular formula C23H40N4O6S and a molecular weight of 500.66 g/mol. Its IUPAC name is methyl (2S)-2-[methyl(methylsulfonyl)amino]-3-[4-[2,4,4-trimethyl-5-[(N'-methylcarbamimidoyl)amino]oxyhexoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[methyl(methylsulfonyl)amino]-3-[4-[2,4,4-trimethyl-5-[(N'-methylcarbamimidoyl)amino]oxyhexoxy]phenyl]propanoate
• PubChem CID: 59873644
• Molecular Formula: C23H40N4O6S
• Molecular Weight: 500.66 g/mol
• Exact Mass: 500.27
• IUPAC Name: methyl (2S)-2-[methyl(methylsulfonyl)amino]-3-[4-[2,4,4-trimethyl-5-[(N'-methylcarbamimidoyl)amino]oxyhexoxy]phenyl]propanoate
• SMILES: C/N=C(\N)NOC(C)C(C)(C)CC(C)COc1ccc(C[C@@H](C(=O)OC)N(C)S(C)(=O)=O)cc1
• InChI: InChI=1S/C23H40N4O6S/c1-16(14-23(3,4)17(2)33-26-22(24)25-5)15-32-19-11-9-18(10-12-19)13-20(21(28)31-7)27(6)34(8,29)30/h9-12,16-17,20H,13-15H2,1-8H3,(H3,24,25,26)/t16?,17?,20-/m0/s1
• InChIKey: GALXPEBPBMNWBW-UHYCVJNDSA-N
• XLogP: 1.95
• TPSA: 132.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.66
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[methyl(methylsulfonyl)amino]-3-[4-[2,4,4-trimethyl-5-[(N'-methylcarbamimidoyl)amino]oxyhexoxy]phenyl]propanoate?

The IUPAC name of methyl (2S)-2-[methyl(methylsulfonyl)amino]-3-[4-[2,4,4-trimethyl-5-[(N'-methylcarbamimidoyl)amino]oxyhexoxy]phenyl]propanoate (CID 59873644) is methyl (2S)-2-[methyl(methylsulfonyl)amino]-3-[4-[2,4,4-trimethyl-5-[(N'-methylcarbamimidoyl)amino]oxyhexoxy]phenyl]propanoate.

What is the SMILES notation for methyl (2S)-2-[methyl(methylsulfonyl)amino]-3-[4-[2,4,4-trimethyl-5-[(N'-methylcarbamimidoyl)amino]oxyhexoxy]phenyl]propanoate?

The canonical SMILES for methyl (2S)-2-[methyl(methylsulfonyl)amino]-3-[4-[2,4,4-trimethyl-5-[(N'-methylcarbamimidoyl)amino]oxyhexoxy]phenyl]propanoate is C/N=C(\N)NOC(C)C(C)(C)CC(C)COc1ccc(C[C@@H](C(=O)OC)N(C)S(C)(=O)=O)cc1.

What is the InChIKey of methyl (2S)-2-[methyl(methylsulfonyl)amino]-3-[4-[2,4,4-trimethyl-5-[(N'-methylcarbamimidoyl)amino]oxyhexoxy]phenyl]propanoate?

The InChIKey is GALXPEBPBMNWBW-UHYCVJNDSA-N. The full InChI is InChI=1S/C23H40N4O6S/c1-16(14-23(3,4)17(2)33-26-22(24)25-5)15-32-19-11-9-18(10-12-19)13-20(21(28)31-7)27(6)34(8,29)30/h9-12,16-17,20H,13-15H2,1-8H3,(H3,24,25,26)/t16?,17?,20-/m0/s1.

What are the key properties of methyl (2S)-2-[methyl(methylsulfonyl)amino]-3-[4-[2,4,4-trimethyl-5-[(N'-methylcarbamimidoyl)amino]oxyhexoxy]phenyl]propanoate?

methyl (2S)-2-[methyl(methylsulfonyl)amino]-3-[4-[2,4,4-trimethyl-5-[(N'-methylcarbamimidoyl)amino]oxyhexoxy]phenyl]propanoate has a molecular weight of 500.66 g/mol, XLogP of 1.95, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[methyl(methylsulfonyl)amino]-3-[4-[2,4,4-trimethyl-5-[(N'-methylcarbamimidoyl)amino]oxyhexoxy]phenyl]propanoate is sourced from PubChem (CID 59873644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).