(E)-7-[(Z)-C-[4-methoxy-3-(3-methoxypropoxy)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbonimidoyl]-8-methyl-2-propan-2-ylnon-4-enoic acid

C30H48N2O7 — CID 87599744

About (E)-7-[(Z)-C-[4-methoxy-3-(3-methoxypropoxy)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbonimidoyl]-8-methyl-2-propan-2-ylnon-4-enoic acid

(E)-7-[(Z)-C-[4-methoxy-3-(3-methoxypropoxy)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbonimidoyl]-8-methyl-2-propan-2-ylnon-4-enoic acid (PubChem CID 87599744) has the molecular formula C30H48N2O7 and a molecular weight of 548.72 g/mol. Its IUPAC name is (E)-7-[(Z)-C-[4-methoxy-3-(3-methoxypropoxy)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbonimidoyl]-8-methyl-2-propan-2-ylnon-4-enoic acid.

Molecular Properties

• Compound Name: (E)-7-[(Z)-C-[4-methoxy-3-(3-methoxypropoxy)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbonimidoyl]-8-methyl-2-propan-2-ylnon-4-enoic acid
• PubChem CID: 87599744
• Molecular Formula: C30H48N2O7
• Molecular Weight: 548.72 g/mol
• Exact Mass: 548.35
• IUPAC Name: (E)-7-[(Z)-C-[4-methoxy-3-(3-methoxypropoxy)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbonimidoyl]-8-methyl-2-propan-2-ylnon-4-enoic acid
• SMILES: COCCCOc1cc(/C(=N\NC(=O)OC(C)(C)C)C(C/C=C/CC(C(=O)O)C(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C30H48N2O7/c1-20(2)23(13-10-11-14-24(21(3)4)28(33)34)27(31-32-29(35)39-30(5,6)7)22-15-16-25(37-9)26(19-22)38-18-12-17-36-8/h10-11,15-16,19-21,23-24H,12-14,17-18H2,1-9H3,(H,32,35)(H,33,34)/b11-10+,31-27+
• InChIKey: GAGYOHRQZPLSDQ-ZHPXUUEWSA-N
• XLogP: 6.30
• TPSA: 115.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.72
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-7-[(Z)-C-[4-methoxy-3-(3-methoxypropoxy)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbonimidoyl]-8-methyl-2-propan-2-ylnon-4-enoic acid?

The IUPAC name of (E)-7-[(Z)-C-[4-methoxy-3-(3-methoxypropoxy)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbonimidoyl]-8-methyl-2-propan-2-ylnon-4-enoic acid (CID 87599744) is (E)-7-[(Z)-C-[4-methoxy-3-(3-methoxypropoxy)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbonimidoyl]-8-methyl-2-propan-2-ylnon-4-enoic acid.

What is the SMILES notation for (E)-7-[(Z)-C-[4-methoxy-3-(3-methoxypropoxy)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbonimidoyl]-8-methyl-2-propan-2-ylnon-4-enoic acid?

The canonical SMILES for (E)-7-[(Z)-C-[4-methoxy-3-(3-methoxypropoxy)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbonimidoyl]-8-methyl-2-propan-2-ylnon-4-enoic acid is COCCCOc1cc(/C(=N\NC(=O)OC(C)(C)C)C(C/C=C/CC(C(=O)O)C(C)C)C(C)C)ccc1OC.

What is the InChIKey of (E)-7-[(Z)-C-[4-methoxy-3-(3-methoxypropoxy)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbonimidoyl]-8-methyl-2-propan-2-ylnon-4-enoic acid?

The InChIKey is GAGYOHRQZPLSDQ-ZHPXUUEWSA-N. The full InChI is InChI=1S/C30H48N2O7/c1-20(2)23(13-10-11-14-24(21(3)4)28(33)34)27(31-32-29(35)39-30(5,6)7)22-15-16-25(37-9)26(19-22)38-18-12-17-36-8/h10-11,15-16,19-21,23-24H,12-14,17-18H2,1-9H3,(H,32,35)(H,33,34)/b11-10+,31-27+.

What are the key properties of (E)-7-[(Z)-C-[4-methoxy-3-(3-methoxypropoxy)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbonimidoyl]-8-methyl-2-propan-2-ylnon-4-enoic acid?

(E)-7-[(Z)-C-[4-methoxy-3-(3-methoxypropoxy)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbonimidoyl]-8-methyl-2-propan-2-ylnon-4-enoic acid has a molecular weight of 548.72 g/mol, XLogP of 6.30, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-7-[(Z)-C-[4-methoxy-3-(3-methoxypropoxy)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbonimidoyl]-8-methyl-2-propan-2-ylnon-4-enoic acid is sourced from PubChem (CID 87599744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).