benzyl N-[1-(oxetan-3-yl)-2-[[2-[[1-(oxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate;1-methoxy-4-methylbenzene

C34H39N3O8 — CID 144719253

About benzyl N-[1-(oxetan-3-yl)-2-[[2-[[1-(oxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate;1-methoxy-4-methylbenzene

benzyl N-[1-(oxetan-3-yl)-2-[[2-[[1-(oxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate;1-methoxy-4-methylbenzene (PubChem CID 144719253) has the molecular formula C34H39N3O8 and a molecular weight of 617.70 g/mol. Its IUPAC name is benzyl N-[1-(oxetan-3-yl)-2-[[2-[[1-(oxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate;1-methoxy-4-methylbenzene.

Molecular Properties

• Compound Name: benzyl N-[1-(oxetan-3-yl)-2-[[2-[[1-(oxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate;1-methoxy-4-methylbenzene
• PubChem CID: 144719253
• Molecular Formula: C34H39N3O8
• Molecular Weight: 617.70 g/mol
• Exact Mass: 617.27
• IUPAC Name: benzyl N-[1-(oxetan-3-yl)-2-[[2-[[1-(oxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate;1-methoxy-4-methylbenzene
• SMILES: COc1ccc(C)cc1.O=C(CNC(=O)C(NC(=O)OCc1ccccc1)C1COC1)NC(Cc1ccccc1)C(=O)C1CO1
• InChI: InChI=1S/C26H29N3O7.C8H10O/c30-22(28-20(24(31)21-16-35-21)11-17-7-3-1-4-8-17)12-27-25(32)23(19-14-34-15-19)29-26(33)36-13-18-9-5-2-6-10-18;1-7-3-5-8(9-2)6-4-7/h1-10,19-21,23H,11-16H2,(H,27,32)(H,28,30)(H,29,33);3-6H,1-2H3
• InChIKey: ZJXHYCPWRSGHAM-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 144.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.70
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(oxetan-3-yl)-2-[[2-[[1-(oxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate;1-methoxy-4-methylbenzene?

The IUPAC name of benzyl N-[1-(oxetan-3-yl)-2-[[2-[[1-(oxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate;1-methoxy-4-methylbenzene (CID 144719253) is benzyl N-[1-(oxetan-3-yl)-2-[[2-[[1-(oxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate;1-methoxy-4-methylbenzene.

What is the SMILES notation for benzyl N-[1-(oxetan-3-yl)-2-[[2-[[1-(oxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate;1-methoxy-4-methylbenzene?

The canonical SMILES for benzyl N-[1-(oxetan-3-yl)-2-[[2-[[1-(oxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate;1-methoxy-4-methylbenzene is COc1ccc(C)cc1.O=C(CNC(=O)C(NC(=O)OCc1ccccc1)C1COC1)NC(Cc1ccccc1)C(=O)C1CO1.

What is the InChIKey of benzyl N-[1-(oxetan-3-yl)-2-[[2-[[1-(oxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate;1-methoxy-4-methylbenzene?

The InChIKey is ZJXHYCPWRSGHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O7.C8H10O/c30-22(28-20(24(31)21-16-35-21)11-17-7-3-1-4-8-17)12-27-25(32)23(19-14-34-15-19)29-26(33)36-13-18-9-5-2-6-10-18;1-7-3-5-8(9-2)6-4-7/h1-10,19-21,23H,11-16H2,(H,27,32)(H,28,30)(H,29,33);3-6H,1-2H3.

What are the key properties of benzyl N-[1-(oxetan-3-yl)-2-[[2-[[1-(oxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate;1-methoxy-4-methylbenzene?

benzyl N-[1-(oxetan-3-yl)-2-[[2-[[1-(oxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate;1-methoxy-4-methylbenzene has a molecular weight of 617.70 g/mol, XLogP of 2.74, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-(oxetan-3-yl)-2-[[2-[[1-(oxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate;1-methoxy-4-methylbenzene is sourced from PubChem (CID 144719253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).