4-[7-(hydroxyamino)-7-oxoheptoxy]-N-[(E)-[4-[[(2S,3S,8E)-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]phenyl]methylideneamino]naphthalene-1-carboxamide

C44H50N4O8 — CID 23818211

IUPAC4-[7-(hydroxyamino)-7-oxoheptoxy]-N-[(E)-[4-[[(2S,3S,8E)-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]phenyl]methylideneamino]naphthalene-1-carboxamide
SMILESCOC[C@H]1[C@H](c2ccccc2)OC(=O)CC/C=C/CCC(=O)N1Cc1ccc(/C=N/NC(=O)c2ccc(OCCCCCCC(=O)NO)c3ccccc23)cc1
InChIInChI=1S/C44H50N4O8/c1-54-31-38-43(34-15-7-6-8-16-34)56-42(51)21-11-3-2-10-20-41(50)48(38)30-33-24-22-32(23-25-33)29-45-46-44(52)37-26-27-39(36-18-13-12-17-35(36)37)55-28-14-5-4-9-19-40(49)47-53/h2-3,6-8,12-13,15-18,22-27,29,38,43,53H,4-5,9-11,14,19-21,28,30-31H2,1H3,(H,46,52)(H,47,49)/b3-2+,45-29+/t38-,43-/m0/s1
InChIKeyJSKKQNQMWGVGEU-DWYGLMCDSA-N
MW762.90 g/mol
LogP7.20
Rot. Bonds16

About 4-[7-(hydroxyamino)-7-oxoheptoxy]-N-[(E)-[4-[[(2S,3S,8E)-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]phenyl]methylideneamino]naphthalene-1-carboxamide

4-[7-(hydroxyamino)-7-oxoheptoxy]-N-[(E)-[4-[[(2S,3S,8E)-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]phenyl]methylideneamino]naphthalene-1-carboxamide (PubChem CID 23818211) has the molecular formula C44H50N4O8 and a molecular weight of 762.90 g/mol. Its IUPAC name is 4-[7-(hydroxyamino)-7-oxoheptoxy]-N-[(E)-[4-[[(2S,3S,8E)-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]phenyl]methylideneamino]naphthalene-1-carboxamide.

Molecular Properties

Compound Name4-[7-(hydroxyamino)-7-oxoheptoxy]-N-[(E)-[4-[[(2S,3S,8E)-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]phenyl]methylideneamino]naphthalene-1-carboxamide
PubChem CID23818211
Molecular FormulaC44H50N4O8
Molecular Weight762.90 g/mol
Exact Mass762.36
IUPAC Name4-[7-(hydroxyamino)-7-oxoheptoxy]-N-[(E)-[4-[[(2S,3S,8E)-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]phenyl]methylideneamino]naphthalene-1-carboxamide
SMILESCOC[C@H]1[C@H](c2ccccc2)OC(=O)CC/C=C/CCC(=O)N1Cc1ccc(/C=N/NC(=O)c2ccc(OCCCCCCC(=O)NO)c3ccccc23)cc1
InChIInChI=1S/C44H50N4O8/c1-54-31-38-43(34-15-7-6-8-16-34)56-42(51)21-11-3-2-10-20-41(50)48(38)30-33-24-22-32(23-25-33)29-45-46-44(52)37-26-27-39(36-18-13-12-17-35(36)37)55-28-14-5-4-9-19-40(49)47-53/h2-3,6-8,12-13,15-18,22-27,29,38,43,53H,4-5,9-11,14,19-21,28,30-31H2,1H3,(H,46,52)(H,47,49)/b3-2+,45-29+/t38-,43-/m0/s1
InChIKeyJSKKQNQMWGVGEU-DWYGLMCDSA-N
XLogP7.20
TPSA155.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.90
LogP ≤ 57.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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'}

Analyze 4-[7-(hydroxyamino)-7-oxoheptoxy]-N-[(E)-[4-[[(2S,3S,8E)-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]phenyl]methylideneamino]naphthalene-1-carboxamide with MolForge

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Related Compounds

N'-hydroxy-N-[(E)-[4-[[(2S,3S,8E)-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]phenyl]methylideneamino]octanediamide
CID 23760386
N'-hydroxy-N-[(E)-[4-[[(2S,3S,8E)-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]phenyl]methylideneamino]heptanediamide
CID 23760389
N-[(E)-[4-[[(2S,3S,8E)-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]phenyl]methylideneamino]acetamide
CID 23930653
N-[(E)-benzylideneamino]-4-[7-(hydroxyamino)-7-oxoheptoxy]naphthalene-1-carboxamide
CID 23874761
N-[(E)-[3-[[(1R,6E,12R)-3,10-dioxo-2-oxa-11-azabicyclo[10.4.0]hexadec-6-en-11-yl]methyl]phenyl]methylideneamino]-3-[2-(hydroxyamino)-2-oxoethoxy]benzamide
CID 23760384
4-[[(3S,8E)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]benzaldehyde
CID 23760371
N-(benzylideneamino)-2,4-dihexoxybenzamide
CID 162378074
4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[4-(2-methylpropoxy)phenyl]methylideneamino]benzamide
CID 3813867
N-benzyl-N'-[(E)-benzylideneamino]hexanediamide
CID 56689025
N-hydroxy-6-(2-oxochromen-4-yl)oxyhexanamide
CID 169095175
2-[(2R,6S)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 123531879
2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 118880044

Frequently Asked Questions

What is the IUPAC name of 4-[7-(hydroxyamino)-7-oxoheptoxy]-N-[(E)-[4-[[(2S,3S,8E)-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]phenyl]methylideneamino]naphthalene-1-carboxamide?
The IUPAC name of 4-[7-(hydroxyamino)-7-oxoheptoxy]-N-[(E)-[4-[[(2S,3S,8E)-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]phenyl]methylideneamino]naphthalene-1-carboxamide (CID 23818211) is 4-[7-(hydroxyamino)-7-oxoheptoxy]-N-[(E)-[4-[[(2S,3S,8E)-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]phenyl]methylideneamino]naphthalene-1-carboxamide.
What is the SMILES notation for 4-[7-(hydroxyamino)-7-oxoheptoxy]-N-[(E)-[4-[[(2S,3S,8E)-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]phenyl]methylideneamino]naphthalene-1-carboxamide?
The canonical SMILES for 4-[7-(hydroxyamino)-7-oxoheptoxy]-N-[(E)-[4-[[(2S,3S,8E)-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]phenyl]methylideneamino]naphthalene-1-carboxamide is COC[C@H]1[C@H](c2ccccc2)OC(=O)CC/C=C/CCC(=O)N1Cc1ccc(/C=N/NC(=O)c2ccc(OCCCCCCC(=O)NO)c3ccccc23)cc1.
What is the InChIKey of 4-[7-(hydroxyamino)-7-oxoheptoxy]-N-[(E)-[4-[[(2S,3S,8E)-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]phenyl]methylideneamino]naphthalene-1-carboxamide?
The InChIKey is JSKKQNQMWGVGEU-DWYGLMCDSA-N. The full InChI is InChI=1S/C44H50N4O8/c1-54-31-38-43(34-15-7-6-8-16-34)56-42(51)21-11-3-2-10-20-41(50)48(38)30-33-24-22-32(23-25-33)29-45-46-44(52)37-26-27-39(36-18-13-12-17-35(36)37)55-28-14-5-4-9-19-40(49)47-53/h2-3,6-8,12-13,15-18,22-27,29,38,43,53H,4-5,9-11,14,19-21,28,30-31H2,1H3,(H,46,52)(H,47,49)/b3-2+,45-29+/t38-,43-/m0/s1.
What are the key properties of 4-[7-(hydroxyamino)-7-oxoheptoxy]-N-[(E)-[4-[[(2S,3S,8E)-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]phenyl]methylideneamino]naphthalene-1-carboxamide?
4-[7-(hydroxyamino)-7-oxoheptoxy]-N-[(E)-[4-[[(2S,3S,8E)-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]phenyl]methylideneamino]naphthalene-1-carboxamide has a molecular weight of 762.90 g/mol, XLogP of 7.20, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(hydroxyamino)-7-oxoheptoxy]-N-[(E)-[4-[[(2S,3S,8E)-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]phenyl]methylideneamino]naphthalene-1-carboxamide is sourced from PubChem (CID 23818211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).