methyl 5-acetamido-2-butoxy-4-hydroxy-6-[2-nitroso-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylate

C29H37N3O8 — CID 123599199

About methyl 5-acetamido-2-butoxy-4-hydroxy-6-[2-nitroso-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylate

methyl 5-acetamido-2-butoxy-4-hydroxy-6-[2-nitroso-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylate (PubChem CID 123599199) has the molecular formula C29H37N3O8 and a molecular weight of 555.63 g/mol. Its IUPAC name is methyl 5-acetamido-2-butoxy-4-hydroxy-6-[2-nitroso-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-acetamido-2-butoxy-4-hydroxy-6-[2-nitroso-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylate
• PubChem CID: 123599199
• Molecular Formula: C29H37N3O8
• Molecular Weight: 555.63 g/mol
• Exact Mass: 555.26
• IUPAC Name: methyl 5-acetamido-2-butoxy-4-hydroxy-6-[2-nitroso-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylate
• SMILES: CCCCOC1(C(=O)OC)CC(O)C(NC(C)=O)C(CC(CNC(=O)c2ccc(-c3ccccc3)cc2)N=O)O1
• InChI: InChI=1S/C29H37N3O8/c1-4-5-15-39-29(28(36)38-3)17-24(34)26(31-19(2)33)25(40-29)16-23(32-37)18-30-27(35)22-13-11-21(12-14-22)20-9-7-6-8-10-20/h6-14,23-26,34H,4-5,15-18H2,1-3H3,(H,30,35)(H,31,33)
• InChIKey: FTARPILRLJQODS-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 152.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.63
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetamido-2-butoxy-4-hydroxy-6-[2-nitroso-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylate?

The IUPAC name of methyl 5-acetamido-2-butoxy-4-hydroxy-6-[2-nitroso-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylate (CID 123599199) is methyl 5-acetamido-2-butoxy-4-hydroxy-6-[2-nitroso-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylate.

What is the SMILES notation for methyl 5-acetamido-2-butoxy-4-hydroxy-6-[2-nitroso-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylate?

The canonical SMILES for methyl 5-acetamido-2-butoxy-4-hydroxy-6-[2-nitroso-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylate is CCCCOC1(C(=O)OC)CC(O)C(NC(C)=O)C(CC(CNC(=O)c2ccc(-c3ccccc3)cc2)N=O)O1.

What is the InChIKey of methyl 5-acetamido-2-butoxy-4-hydroxy-6-[2-nitroso-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylate?

The InChIKey is FTARPILRLJQODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O8/c1-4-5-15-39-29(28(36)38-3)17-24(34)26(31-19(2)33)25(40-29)16-23(32-37)18-30-27(35)22-13-11-21(12-14-22)20-9-7-6-8-10-20/h6-14,23-26,34H,4-5,15-18H2,1-3H3,(H,30,35)(H,31,33).

What are the key properties of methyl 5-acetamido-2-butoxy-4-hydroxy-6-[2-nitroso-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylate?

methyl 5-acetamido-2-butoxy-4-hydroxy-6-[2-nitroso-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylate has a molecular weight of 555.63 g/mol, XLogP of 2.95, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-acetamido-2-butoxy-4-hydroxy-6-[2-nitroso-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylate is sourced from PubChem (CID 123599199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).