[3-[(dihydroxyamino)oxymethyl]phenyl]methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoate

C34H48N2O9 — CID 89069059

About [3-[(dihydroxyamino)oxymethyl]phenyl]methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoate

[3-[(dihydroxyamino)oxymethyl]phenyl]methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoate (PubChem CID 89069059) has the molecular formula C34H48N2O9 and a molecular weight of 628.76 g/mol. Its IUPAC name is [3-[(dihydroxyamino)oxymethyl]phenyl]methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoate.

Molecular Properties

• Compound Name: [3-[(dihydroxyamino)oxymethyl]phenyl]methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoate
• PubChem CID: 89069059
• Molecular Formula: C34H48N2O9
• Molecular Weight: 628.76 g/mol
• Exact Mass: 628.34
• IUPAC Name: [3-[(dihydroxyamino)oxymethyl]phenyl]methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoate
• SMILES: CC(NC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O)C(=O)OCc1cccc(CON(O)O)c1
• InChI: InChI=1S/C34H48N2O9/c1-24(34(41)44-22-26-12-9-13-27(20-26)23-45-36(42)43)35-33(40)15-8-3-2-7-14-29-30(32(39)21-31(29)38)19-18-28(37)17-16-25-10-5-4-6-11-25/h2,4-7,9-13,20,24,28-32,37-39,42-43H,3,8,14-19,21-23H2,1H3,(H,35,40)/b7-2-/t24?,28-,29+,30+,31-,32+/m0/s1
• InChIKey: LANJFEKBDPWUTP-PNUYYMPHSA-N
• XLogP: 3.99
• TPSA: 169.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.76
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 [3-[(dihydroxyamino)oxymethyl]phenyl]methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoate?

The IUPAC name of [3-[(dihydroxyamino)oxymethyl]phenyl]methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoate (CID 89069059) is [3-[(dihydroxyamino)oxymethyl]phenyl]methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoate.

What is the SMILES notation for [3-[(dihydroxyamino)oxymethyl]phenyl]methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoate?

The canonical SMILES for [3-[(dihydroxyamino)oxymethyl]phenyl]methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoate is CC(NC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O)C(=O)OCc1cccc(CON(O)O)c1.

What is the InChIKey of [3-[(dihydroxyamino)oxymethyl]phenyl]methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoate?

The InChIKey is LANJFEKBDPWUTP-PNUYYMPHSA-N. The full InChI is InChI=1S/C34H48N2O9/c1-24(34(41)44-22-26-12-9-13-27(20-26)23-45-36(42)43)35-33(40)15-8-3-2-7-14-29-30(32(39)21-31(29)38)19-18-28(37)17-16-25-10-5-4-6-11-25/h2,4-7,9-13,20,24,28-32,37-39,42-43H,3,8,14-19,21-23H2,1H3,(H,35,40)/b7-2-/t24?,28-,29+,30+,31-,32+/m0/s1.

What are the key properties of [3-[(dihydroxyamino)oxymethyl]phenyl]methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoate?

[3-[(dihydroxyamino)oxymethyl]phenyl]methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoate has a molecular weight of 628.76 g/mol, XLogP of 3.99, 19 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(dihydroxyamino)oxymethyl]phenyl]methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoate is sourced from PubChem (CID 89069059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).