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

C31H36N4O7 — CID 23760384

IUPACN-[(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
SMILESO=C(COc1cccc(C(=O)N/N=C/c2cccc(CN3C(=O)CC/C=C/CCC(=O)O[C@@H]4CCCC[C@H]43)c2)c1)NO
InChIInChI=1S/C31H36N4O7/c36-28(34-40)21-41-25-12-8-11-24(18-25)31(39)33-32-19-22-9-7-10-23(17-22)20-35-26-13-5-6-14-27(26)42-30(38)16-4-2-1-3-15-29(35)37/h1-2,7-12,17-19,26-27,40H,3-6,13-16,20-21H2,(H,33,39)(H,34,36)/b2-1+,32-19+/t26-,27-/m1/s1
InChIKeyJRBHGLQBORPKME-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]-3-[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]-3-[2-(hydroxyamino)-2-oxoethoxy]benzamide (PubChem CID 23760384) 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]-3-[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]-3-[2-(hydroxyamino)-2-oxoethoxy]benzamide
PubChem CID23760384
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]-3-[2-(hydroxyamino)-2-oxoethoxy]benzamide
SMILESO=C(COc1cccc(C(=O)N/N=C/c2cccc(CN3C(=O)CC/C=C/CCC(=O)O[C@@H]4CCCC[C@H]43)c2)c1)NO
InChIInChI=1S/C31H36N4O7/c36-28(34-40)21-41-25-12-8-11-24(18-25)31(39)33-32-19-22-9-7-10-23(17-22)20-35-26-13-5-6-14-27(26)42-30(38)16-4-2-1-3-15-29(35)37/h1-2,7-12,17-19,26-27,40H,3-6,13-16,20-21H2,(H,33,39)(H,34,36)/b2-1+,32-19+/t26-,27-/m1/s1
InChIKeyJRBHGLQBORPKME-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]-3-[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]-4-[2-(hydroxyamino)-2-oxoethoxy]benzamide
CID 23789325
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-[(E)-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126271569
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
3-chloro-N-[(3-phenylmethoxyphenyl)methylideneamino]benzamide
CID 5211161
4-(cyclohexanecarbonylamino)-N-[(3-phenylmethoxyphenyl)methylideneamino]benzamide
CID 4509998
2-[3-[(Z)-[(3,5-dimethoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 6310576
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-amino-2-oxoethoxy)phenyl]methylideneamino]-3-methoxybenzamide
CID 5412030
N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 9069405

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]-3-[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]-3-[2-(hydroxyamino)-2-oxoethoxy]benzamide (CID 23760384) 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]-3-[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]-3-[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]-3-[2-(hydroxyamino)-2-oxoethoxy]benzamide is O=C(COc1cccc(C(=O)N/N=C/c2cccc(CN3C(=O)CC/C=C/CCC(=O)O[C@@H]4CCCC[C@H]43)c2)c1)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]-3-[2-(hydroxyamino)-2-oxoethoxy]benzamide?
The InChIKey is JRBHGLQBORPKME-MQSXLRCASA-N. The full InChI is InChI=1S/C31H36N4O7/c36-28(34-40)21-41-25-12-8-11-24(18-25)31(39)33-32-19-22-9-7-10-23(17-22)20-35-26-13-5-6-14-27(26)42-30(38)16-4-2-1-3-15-29(35)37/h1-2,7-12,17-19,26-27,40H,3-6,13-16,20-21H2,(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]-3-[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]-3-[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]-3-[2-(hydroxyamino)-2-oxoethoxy]benzamide is sourced from PubChem (CID 23760384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).