N-hydroxy-5-[(2R)-2-[7-[(1R,2S)-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-methoxy-3-oxopropyl]-2-methoxybenzeneamine oxide

C31H48N2O8 — CID 163169235

IUPACN-hydroxy-5-[(2R)-2-[7-[(1R,2S)-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-methoxy-3-oxopropyl]-2-methoxybenzeneamine oxide
SMILESCCCCC[C@@H](O)C=C[C@@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N[C@H](Cc1ccc(OC)c([NH+]([O-])O)c1)C(=O)OC
InChIInChI=1S/C31H48N2O8/c1-4-5-8-11-24(34)17-15-23-16-18-28(35)25(23)12-9-6-7-10-13-30(36)32-26(31(37)41-3)20-22-14-19-29(40-2)27(21-22)33(38)39/h14-15,17,19,21,23-26,33-34,38H,4-13,16,18,20H2,1-3H3,(H,32,36)/t23-,24-,25-,26-/m1/s1
InChIKeyURIXKGVQDULYHY-VEYUFSJPSA-N
MW576.73 g/mol
LogP3.73
Rot. Bonds19

About N-hydroxy-5-[(2R)-2-[7-[(1R,2S)-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-methoxy-3-oxopropyl]-2-methoxybenzeneamine oxide

N-hydroxy-5-[(2R)-2-[7-[(1R,2S)-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-methoxy-3-oxopropyl]-2-methoxybenzeneamine oxide (PubChem CID 163169235) has the molecular formula C31H48N2O8 and a molecular weight of 576.73 g/mol. Its IUPAC name is N-hydroxy-5-[(2R)-2-[7-[(1R,2S)-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-methoxy-3-oxopropyl]-2-methoxybenzeneamine oxide.

Molecular Properties

Compound NameN-hydroxy-5-[(2R)-2-[7-[(1R,2S)-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-methoxy-3-oxopropyl]-2-methoxybenzeneamine oxide
PubChem CID163169235
Molecular FormulaC31H48N2O8
Molecular Weight576.73 g/mol
Exact Mass576.34
IUPAC NameN-hydroxy-5-[(2R)-2-[7-[(1R,2S)-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-methoxy-3-oxopropyl]-2-methoxybenzeneamine oxide
SMILESCCCCC[C@@H](O)C=C[C@@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N[C@H](Cc1ccc(OC)c([NH+]([O-])O)c1)C(=O)OC
InChIInChI=1S/C31H48N2O8/c1-4-5-8-11-24(34)17-15-23-16-18-28(35)25(23)12-9-6-7-10-13-30(36)32-26(31(37)41-3)20-22-14-19-29(40-2)27(21-22)33(38)39/h14-15,17,19,21,23-26,33-34,38H,4-13,16,18,20H2,1-3H3,(H,32,36)/t23-,24-,25-,26-/m1/s1
InChIKeyURIXKGVQDULYHY-VEYUFSJPSA-N
XLogP3.73
TPSA149.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.73
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}

Analyze N-hydroxy-5-[(2R)-2-[7-[(1R,2S)-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-methoxy-3-oxopropyl]-2-methoxybenzeneamine oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-5-[(2R)-2-[7-[(1R,2S)-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-methoxy-3-oxopropyl]-2-methoxybenzeneamine oxide?
The IUPAC name of N-hydroxy-5-[(2R)-2-[7-[(1R,2S)-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-methoxy-3-oxopropyl]-2-methoxybenzeneamine oxide (CID 163169235) is N-hydroxy-5-[(2R)-2-[7-[(1R,2S)-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-methoxy-3-oxopropyl]-2-methoxybenzeneamine oxide.
What is the SMILES notation for N-hydroxy-5-[(2R)-2-[7-[(1R,2S)-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-methoxy-3-oxopropyl]-2-methoxybenzeneamine oxide?
The canonical SMILES for N-hydroxy-5-[(2R)-2-[7-[(1R,2S)-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-methoxy-3-oxopropyl]-2-methoxybenzeneamine oxide is CCCCC[C@@H](O)C=C[C@@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N[C@H](Cc1ccc(OC)c([NH+]([O-])O)c1)C(=O)OC.
What is the InChIKey of N-hydroxy-5-[(2R)-2-[7-[(1R,2S)-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-methoxy-3-oxopropyl]-2-methoxybenzeneamine oxide?
The InChIKey is URIXKGVQDULYHY-VEYUFSJPSA-N. The full InChI is InChI=1S/C31H48N2O8/c1-4-5-8-11-24(34)17-15-23-16-18-28(35)25(23)12-9-6-7-10-13-30(36)32-26(31(37)41-3)20-22-14-19-29(40-2)27(21-22)33(38)39/h14-15,17,19,21,23-26,33-34,38H,4-13,16,18,20H2,1-3H3,(H,32,36)/t23-,24-,25-,26-/m1/s1.
What are the key properties of N-hydroxy-5-[(2R)-2-[7-[(1R,2S)-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-methoxy-3-oxopropyl]-2-methoxybenzeneamine oxide?
N-hydroxy-5-[(2R)-2-[7-[(1R,2S)-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-methoxy-3-oxopropyl]-2-methoxybenzeneamine oxide has a molecular weight of 576.73 g/mol, XLogP of 3.73, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-5-[(2R)-2-[7-[(1R,2S)-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-methoxy-3-oxopropyl]-2-methoxybenzeneamine oxide is sourced from PubChem (CID 163169235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).