Methoxymethane;methyl N-[1-[2-[[[(Z)-1-[6-[4-[2-[1-(2-formamido-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-7-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C₄₈H₆₃N₉O₇ — CID 144563421

About Methoxymethane;methyl N-[1-[2-[[[(Z)-1-[6-[4-[2-[1-(2-formamido-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-7-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

Methoxymethane;methyl N-[1-[2-[[[(Z)-1-[6-[4-[2-[1-(2-formamido-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-7-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 144563421) has the molecular formula C₄₈H₆₃N₉O₇ and a molecular weight of 878.09 g/mol. Its IUPAC name is methoxymethane;methyl N-[1-[2-[[[(Z)-1-[6-[4-[2-[1-(2-formamido-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-7-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: Methoxymethane;methyl N-[1-[2-[[[(Z)-1-[6-[4-[2-[1-(2-formamido-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-7-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 144563421
• Molecular Formula: C₄₈H₆₃N₉O₇
• Molecular Weight: 878.09 g/mol
• Exact Mass: 877.49
• IUPAC Name: methoxymethane;methyl N-[1-[2-[[[(Z)-1-[6-[4-[2-[1-(2-formamido-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-7-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C=N/C=C(\NCC1CCCN1C(=O)C(NC(=O)OC)C(C)C)c1ccc(-c2ccc(-c3cnc(C4CCCN4C(=O)C(NC=O)C(C)C)[nH]3)c3ncoc23)c2c1C1CCC2C1.COC
• InChI: InChI=1S/C46H57N9O6.C2H6O/c1-25(2)39(50-23-56)44(57)55-18-8-10-36(55)43-49-22-35(52-43)33-16-14-31(42-41(33)51-24-61-42)30-13-15-32(38-28-12-11-27(19-28)37(30)38)34(21-47-5)48-20-29-9-7-17-54(29)45(58)40(26(3)4)53-46(59)60-6;1-3-2/h13-16,21-29,36,39-40,48H,5,7-12,17-20H2,1-4,6H3,(H,49,52)(H,50,56)(H,53,59);1-2H3/b34-21-
• InChIKey: QQCPLGRBTCLGJB-SWHIUVNFSA-N
• XLogP: 6.91
• TPSA: 196.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.09
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methoxymethane;methyl N-[1-[2-[[[(Z)-1-[6-[4-[2-[1-(2-formamido-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-7-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of Methoxymethane;methyl N-[1-[2-[[[(Z)-1-[6-[4-[2-[1-(2-formamido-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-7-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 144563421) is methoxymethane;methyl N-[1-[2-[[[(Z)-1-[6-[4-[2-[1-(2-formamido-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-7-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for Methoxymethane;methyl N-[1-[2-[[[(Z)-1-[6-[4-[2-[1-(2-formamido-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-7-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for Methoxymethane;methyl N-[1-[2-[[[(Z)-1-[6-[4-[2-[1-(2-formamido-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-7-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C=N/C=C(\NCC1CCCN1C(=O)C(NC(=O)OC)C(C)C)c1ccc(-c2ccc(-c3cnc(C4CCCN4C(=O)C(NC=O)C(C)C)[nH]3)c3ncoc23)c2c1C1CCC2C1.COC.

What is the InChIKey of Methoxymethane;methyl N-[1-[2-[[[(Z)-1-[6-[4-[2-[1-(2-formamido-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-7-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is QQCPLGRBTCLGJB-SWHIUVNFSA-N. The full InChI is InChI=1S/C46H57N9O6.C2H6O/c1-25(2)39(50-23-56)44(57)55-18-8-10-36(55)43-49-22-35(52-43)33-16-14-31(42-41(33)51-24-61-42)30-13-15-32(38-28-12-11-27(19-28)37(30)38)34(21-47-5)48-20-29-9-7-17-54(29)45(58)40(26(3)4)53-46(59)60-6;1-3-2/h13-16,21-29,36,39-40,48H,5,7-12,17-20H2,1-4,6H3,(H,49,52)(H,50,56)(H,53,59);1-2H3/b34-21-;.

What are the key properties of Methoxymethane;methyl N-[1-[2-[[[(Z)-1-[6-[4-[2-[1-(2-formamido-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-7-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

Methoxymethane;methyl N-[1-[2-[[[(Z)-1-[6-[4-[2-[1-(2-formamido-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-7-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 878.09 g/mol, XLogP of 6.91, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for Methoxymethane;methyl N-[1-[2-[[[(Z)-1-[6-[4-[2-[1-(2-formamido-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-7-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 144563421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 144563421 — identifiers, structure, computed properties (public domain)

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