[5-[bis(phenylmethoxycarbonylamino)methylideneamino]naphthalen-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C35H36N4O8 — CID 135424063

About [5-[bis(phenylmethoxycarbonylamino)methylideneamino]naphthalen-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[5-[bis(phenylmethoxycarbonylamino)methylideneamino]naphthalen-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 135424063) has the molecular formula C35H36N4O8 and a molecular weight of 640.69 g/mol. Its IUPAC name is [5-[bis(phenylmethoxycarbonylamino)methylideneamino]naphthalen-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: [5-[bis(phenylmethoxycarbonylamino)methylideneamino]naphthalen-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 135424063
• Molecular Formula: C35H36N4O8
• Molecular Weight: 640.69 g/mol
• Exact Mass: 640.25
• IUPAC Name: [5-[bis(phenylmethoxycarbonylamino)methylideneamino]naphthalen-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: CC(C)(C)OC(=O)NCCC(=O)Oc1ccc2c(N=C(NC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)cccc2c1
• InChI: InChI=1S/C35H36N4O8/c1-35(2,3)47-32(41)36-20-19-30(40)46-27-17-18-28-26(21-27)15-10-16-29(28)37-31(38-33(42)44-22-24-11-6-4-7-12-24)39-34(43)45-23-25-13-8-5-9-14-25/h4-18,21H,19-20,22-23H2,1-3H3,(H,36,41)(H2,37,38,39,42,43)
• InChIKey: MFSUTLMUSFUCDU-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 153.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.69
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[bis(phenylmethoxycarbonylamino)methylideneamino]naphthalen-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of [5-[bis(phenylmethoxycarbonylamino)methylideneamino]naphthalen-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 135424063) is [5-[bis(phenylmethoxycarbonylamino)methylideneamino]naphthalen-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for [5-[bis(phenylmethoxycarbonylamino)methylideneamino]naphthalen-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for [5-[bis(phenylmethoxycarbonylamino)methylideneamino]naphthalen-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)NCCC(=O)Oc1ccc2c(N=C(NC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)cccc2c1.

What is the InChIKey of [5-[bis(phenylmethoxycarbonylamino)methylideneamino]naphthalen-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is MFSUTLMUSFUCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N4O8/c1-35(2,3)47-32(41)36-20-19-30(40)46-27-17-18-28-26(21-27)15-10-16-29(28)37-31(38-33(42)44-22-24-11-6-4-7-12-24)39-34(43)45-23-25-13-8-5-9-14-25/h4-18,21H,19-20,22-23H2,1-3H3,(H,36,41)(H2,37,38,39,42,43).

What are the key properties of [5-[bis(phenylmethoxycarbonylamino)methylideneamino]naphthalen-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

[5-[bis(phenylmethoxycarbonylamino)methylideneamino]naphthalen-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 640.69 g/mol, XLogP of 6.50, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[bis(phenylmethoxycarbonylamino)methylideneamino]naphthalen-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 135424063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).