[3-[(dihydroxyamino)oxymethyl]phenyl]methyl 5-[2-[4-[[(3Z)-3-(1-aminoethylidene)-6-oxo-2-prop-1-en-2-yliminopiperidin-1-yl]methyl]phenyl]phenyl]tetrazole-2-carboxylate

C33H34N8O6 — CID 70325319

About [3-[(dihydroxyamino)oxymethyl]phenyl]methyl 5-[2-[4-[[(3Z)-3-(1-aminoethylidene)-6-oxo-2-prop-1-en-2-yliminopiperidin-1-yl]methyl]phenyl]phenyl]tetrazole-2-carboxylate

[3-[(dihydroxyamino)oxymethyl]phenyl]methyl 5-[2-[4-[[(3Z)-3-(1-aminoethylidene)-6-oxo-2-prop-1-en-2-yliminopiperidin-1-yl]methyl]phenyl]phenyl]tetrazole-2-carboxylate (PubChem CID 70325319) has the molecular formula C33H34N8O6 and a molecular weight of 638.69 g/mol. Its IUPAC name is [3-[(dihydroxyamino)oxymethyl]phenyl]methyl 5-[2-[4-[[(3Z)-3-(1-aminoethylidene)-6-oxo-2-prop-1-en-2-yliminopiperidin-1-yl]methyl]phenyl]phenyl]tetrazole-2-carboxylate.

Molecular Properties

• Compound Name: [3-[(dihydroxyamino)oxymethyl]phenyl]methyl 5-[2-[4-[[(3Z)-3-(1-aminoethylidene)-6-oxo-2-prop-1-en-2-yliminopiperidin-1-yl]methyl]phenyl]phenyl]tetrazole-2-carboxylate
• PubChem CID: 70325319
• Molecular Formula: C33H34N8O6
• Molecular Weight: 638.69 g/mol
• Exact Mass: 638.26
• IUPAC Name: [3-[(dihydroxyamino)oxymethyl]phenyl]methyl 5-[2-[4-[[(3Z)-3-(1-aminoethylidene)-6-oxo-2-prop-1-en-2-yliminopiperidin-1-yl]methyl]phenyl]phenyl]tetrazole-2-carboxylate
• SMILES: C=C(C)/N=C1C(=C(/C)N)/CCC(=O)N/1Cc1ccc(-c2ccccc2-c2nnn(C(=O)OCc3cccc(CON(O)O)c3)n2)cc1
• InChI: InChI=1S/C33H34N8O6/c1-21(2)35-32-27(22(3)34)15-16-30(42)39(32)18-23-11-13-26(14-12-23)28-9-4-5-10-29(28)31-36-38-40(37-31)33(43)46-19-24-7-6-8-25(17-24)20-47-41(44)45/h4-14,17,44-45H,1,15-16,18-20,34H2,2-3H3/b27-22-,35-32-
• InChIKey: AAFUYBYNAGDNOA-KBELEBJHSA-N
• XLogP: 4.99
• TPSA: 181.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.69
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[(dihydroxyamino)oxymethyl]phenyl]methyl 5-[2-[4-[[(3Z)-3-(1-aminoethylidene)-6-oxo-2-prop-1-en-2-yliminopiperidin-1-yl]methyl]phenyl]phenyl]tetrazole-2-carboxylate?

The IUPAC name of [3-[(dihydroxyamino)oxymethyl]phenyl]methyl 5-[2-[4-[[(3Z)-3-(1-aminoethylidene)-6-oxo-2-prop-1-en-2-yliminopiperidin-1-yl]methyl]phenyl]phenyl]tetrazole-2-carboxylate (CID 70325319) is [3-[(dihydroxyamino)oxymethyl]phenyl]methyl 5-[2-[4-[[(3Z)-3-(1-aminoethylidene)-6-oxo-2-prop-1-en-2-yliminopiperidin-1-yl]methyl]phenyl]phenyl]tetrazole-2-carboxylate.

What is the SMILES notation for [3-[(dihydroxyamino)oxymethyl]phenyl]methyl 5-[2-[4-[[(3Z)-3-(1-aminoethylidene)-6-oxo-2-prop-1-en-2-yliminopiperidin-1-yl]methyl]phenyl]phenyl]tetrazole-2-carboxylate?

The canonical SMILES for [3-[(dihydroxyamino)oxymethyl]phenyl]methyl 5-[2-[4-[[(3Z)-3-(1-aminoethylidene)-6-oxo-2-prop-1-en-2-yliminopiperidin-1-yl]methyl]phenyl]phenyl]tetrazole-2-carboxylate is C=C(C)/N=C1C(=C(/C)N)/CCC(=O)N/1Cc1ccc(-c2ccccc2-c2nnn(C(=O)OCc3cccc(CON(O)O)c3)n2)cc1.

What is the InChIKey of [3-[(dihydroxyamino)oxymethyl]phenyl]methyl 5-[2-[4-[[(3Z)-3-(1-aminoethylidene)-6-oxo-2-prop-1-en-2-yliminopiperidin-1-yl]methyl]phenyl]phenyl]tetrazole-2-carboxylate?

The InChIKey is AAFUYBYNAGDNOA-KBELEBJHSA-N. The full InChI is InChI=1S/C33H34N8O6/c1-21(2)35-32-27(22(3)34)15-16-30(42)39(32)18-23-11-13-26(14-12-23)28-9-4-5-10-29(28)31-36-38-40(37-31)33(43)46-19-24-7-6-8-25(17-24)20-47-41(44)45/h4-14,17,44-45H,1,15-16,18-20,34H2,2-3H3/b27-22-,35-32-.

What are the key properties of [3-[(dihydroxyamino)oxymethyl]phenyl]methyl 5-[2-[4-[[(3Z)-3-(1-aminoethylidene)-6-oxo-2-prop-1-en-2-yliminopiperidin-1-yl]methyl]phenyl]phenyl]tetrazole-2-carboxylate?

[3-[(dihydroxyamino)oxymethyl]phenyl]methyl 5-[2-[4-[[(3Z)-3-(1-aminoethylidene)-6-oxo-2-prop-1-en-2-yliminopiperidin-1-yl]methyl]phenyl]phenyl]tetrazole-2-carboxylate has a molecular weight of 638.69 g/mol, XLogP of 4.99, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(dihydroxyamino)oxymethyl]phenyl]methyl 5-[2-[4-[[(3Z)-3-(1-aminoethylidene)-6-oxo-2-prop-1-en-2-yliminopiperidin-1-yl]methyl]phenyl]phenyl]tetrazole-2-carboxylate is sourced from PubChem (CID 70325319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).