N-[(E)-[3-[[(1R,6E,12R)-3,10-dioxo-2-oxa-11-azabicyclo[10.4.0]hexadec-6-en-11-yl]methyl]phenyl]methylideneamino]-4-[2-(hydroxyamino)-2-oxoethoxy]benzamide

C31H36N4O7 — CID 23789325

IUPACN-[(E)-[3-[[(1R,6E,12R)-3,10-dioxo-2-oxa-11-azabicyclo[10.4.0]hexadec-6-en-11-yl]methyl]phenyl]methylideneamino]-4-[2-(hydroxyamino)-2-oxoethoxy]benzamide
SMILESO=C(COc1ccc(C(=O)N/N=C/c2cccc(CN3C(=O)CC/C=C/CCC(=O)O[C@@H]4CCCC[C@H]43)c2)cc1)NO
InChIInChI=1S/C31H36N4O7/c36-28(34-40)21-41-25-16-14-24(15-17-25)31(39)33-32-19-22-8-7-9-23(18-22)20-35-26-10-5-6-11-27(26)42-30(38)13-4-2-1-3-12-29(35)37/h1-2,7-9,14-19,26-27,40H,3-6,10-13,20-21H2,(H,33,39)(H,34,36)/b2-1+,32-19+/t26-,27-/m1/s1
InChIKeyVQFNYOUNKGTSQS-MQSXLRCASA-N
MW576.65 g/mol
LogP3.65
Rot. Bonds8

About N-[(E)-[3-[[(1R,6E,12R)-3,10-dioxo-2-oxa-11-azabicyclo[10.4.0]hexadec-6-en-11-yl]methyl]phenyl]methylideneamino]-4-[2-(hydroxyamino)-2-oxoethoxy]benzamide

N-[(E)-[3-[[(1R,6E,12R)-3,10-dioxo-2-oxa-11-azabicyclo[10.4.0]hexadec-6-en-11-yl]methyl]phenyl]methylideneamino]-4-[2-(hydroxyamino)-2-oxoethoxy]benzamide (PubChem CID 23789325) has the molecular formula C31H36N4O7 and a molecular weight of 576.65 g/mol. Its IUPAC name is N-[(E)-[3-[[(1R,6E,12R)-3,10-dioxo-2-oxa-11-azabicyclo[10.4.0]hexadec-6-en-11-yl]methyl]phenyl]methylideneamino]-4-[2-(hydroxyamino)-2-oxoethoxy]benzamide.

Molecular Properties

Compound NameN-[(E)-[3-[[(1R,6E,12R)-3,10-dioxo-2-oxa-11-azabicyclo[10.4.0]hexadec-6-en-11-yl]methyl]phenyl]methylideneamino]-4-[2-(hydroxyamino)-2-oxoethoxy]benzamide
PubChem CID23789325
Molecular FormulaC31H36N4O7
Molecular Weight576.65 g/mol
Exact Mass576.26
IUPAC NameN-[(E)-[3-[[(1R,6E,12R)-3,10-dioxo-2-oxa-11-azabicyclo[10.4.0]hexadec-6-en-11-yl]methyl]phenyl]methylideneamino]-4-[2-(hydroxyamino)-2-oxoethoxy]benzamide
SMILESO=C(COc1ccc(C(=O)N/N=C/c2cccc(CN3C(=O)CC/C=C/CCC(=O)O[C@@H]4CCCC[C@H]43)c2)cc1)NO
InChIInChI=1S/C31H36N4O7/c36-28(34-40)21-41-25-16-14-24(15-17-25)31(39)33-32-19-22-8-7-9-23(18-22)20-35-26-10-5-6-11-27(26)42-30(38)13-4-2-1-3-12-29(35)37/h1-2,7-9,14-19,26-27,40H,3-6,10-13,20-21H2,(H,33,39)(H,34,36)/b2-1+,32-19+/t26-,27-/m1/s1
InChIKeyVQFNYOUNKGTSQS-MQSXLRCASA-N
XLogP3.65
TPSA146.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.65
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 N-[(E)-[3-[[(1R,6E,12R)-3,10-dioxo-2-oxa-11-azabicyclo[10.4.0]hexadec-6-en-11-yl]methyl]phenyl]methylideneamino]-4-[2-(hydroxyamino)-2-oxoethoxy]benzamide with MolForge

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Related Compounds

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
N-[(E)-[4-[[(2S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]phenyl]methylideneamino]-3-[2-(hydroxyamino)-2-oxoethoxy]benzamide
CID 23789320
N-[(E)-[3-[[(2S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]phenyl]methylideneamino]-4-[7-(hydroxyamino)-7-oxoheptoxy]-3-methoxybenzamide
CID 23818233
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-[(Z)-benzylideneamino]-4-phenylmethoxybenzamide
CID 5401763
N-[(3-methylphenyl)methylideneamino]-4-phenylmethoxybenzamide
CID 4932966
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
ethyl 2-[3-[(E)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 17246379
4-(cyclohexanecarbonylamino)-N-[(3-phenylmethoxyphenyl)methylideneamino]benzamide
CID 4509998
N-[(E)-2,3-dihydro-1H-inden-5-ylmethylideneamino]-4-ethoxybenzamide
CID 44722545
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-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-3,5-dimethoxybenzamide
CID 6035728

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-[[(1R,6E,12R)-3,10-dioxo-2-oxa-11-azabicyclo[10.4.0]hexadec-6-en-11-yl]methyl]phenyl]methylideneamino]-4-[2-(hydroxyamino)-2-oxoethoxy]benzamide?
The IUPAC name of N-[(E)-[3-[[(1R,6E,12R)-3,10-dioxo-2-oxa-11-azabicyclo[10.4.0]hexadec-6-en-11-yl]methyl]phenyl]methylideneamino]-4-[2-(hydroxyamino)-2-oxoethoxy]benzamide (CID 23789325) is N-[(E)-[3-[[(1R,6E,12R)-3,10-dioxo-2-oxa-11-azabicyclo[10.4.0]hexadec-6-en-11-yl]methyl]phenyl]methylideneamino]-4-[2-(hydroxyamino)-2-oxoethoxy]benzamide.
What is the SMILES notation for N-[(E)-[3-[[(1R,6E,12R)-3,10-dioxo-2-oxa-11-azabicyclo[10.4.0]hexadec-6-en-11-yl]methyl]phenyl]methylideneamino]-4-[2-(hydroxyamino)-2-oxoethoxy]benzamide?
The canonical SMILES for N-[(E)-[3-[[(1R,6E,12R)-3,10-dioxo-2-oxa-11-azabicyclo[10.4.0]hexadec-6-en-11-yl]methyl]phenyl]methylideneamino]-4-[2-(hydroxyamino)-2-oxoethoxy]benzamide is O=C(COc1ccc(C(=O)N/N=C/c2cccc(CN3C(=O)CC/C=C/CCC(=O)O[C@@H]4CCCC[C@H]43)c2)cc1)NO.
What is the InChIKey of N-[(E)-[3-[[(1R,6E,12R)-3,10-dioxo-2-oxa-11-azabicyclo[10.4.0]hexadec-6-en-11-yl]methyl]phenyl]methylideneamino]-4-[2-(hydroxyamino)-2-oxoethoxy]benzamide?
The InChIKey is VQFNYOUNKGTSQS-MQSXLRCASA-N. The full InChI is InChI=1S/C31H36N4O7/c36-28(34-40)21-41-25-16-14-24(15-17-25)31(39)33-32-19-22-8-7-9-23(18-22)20-35-26-10-5-6-11-27(26)42-30(38)13-4-2-1-3-12-29(35)37/h1-2,7-9,14-19,26-27,40H,3-6,10-13,20-21H2,(H,33,39)(H,34,36)/b2-1+,32-19+/t26-,27-/m1/s1.
What are the key properties of N-[(E)-[3-[[(1R,6E,12R)-3,10-dioxo-2-oxa-11-azabicyclo[10.4.0]hexadec-6-en-11-yl]methyl]phenyl]methylideneamino]-4-[2-(hydroxyamino)-2-oxoethoxy]benzamide?
N-[(E)-[3-[[(1R,6E,12R)-3,10-dioxo-2-oxa-11-azabicyclo[10.4.0]hexadec-6-en-11-yl]methyl]phenyl]methylideneamino]-4-[2-(hydroxyamino)-2-oxoethoxy]benzamide has a molecular weight of 576.65 g/mol, XLogP of 3.65, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-[[(1R,6E,12R)-3,10-dioxo-2-oxa-11-azabicyclo[10.4.0]hexadec-6-en-11-yl]methyl]phenyl]methylideneamino]-4-[2-(hydroxyamino)-2-oxoethoxy]benzamide is sourced from PubChem (CID 23789325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).