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

C39H46N4O8 — CID 23818233

IUPACN-[(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
SMILESCOc1cc(C(=O)N/N=C/c2cccc(CN3C[C@H](c4ccccc4)OC(=O)CC/C=C/CCC3=O)c2)ccc1OCCCCCCC(=O)NO
InChIInChI=1S/C39H46N4O8/c1-49-34-25-32(21-22-33(34)50-23-12-5-4-9-18-36(44)42-48)39(47)41-40-26-29-14-13-15-30(24-29)27-43-28-35(31-16-7-6-8-17-31)51-38(46)20-11-3-2-10-19-37(43)45/h2-3,6-8,13-17,21-22,24-26,35,48H,4-5,9-12,18-20,23,27-28H2,1H3,(H,41,47)(H,42,44)/b3-2+,40-26+/t35-/m1/s1
InChIKeyBCOKLSVSXBVLGB-DQHMEKDBSA-N
MW698.82 g/mol
LogP6.04
Rot. Bonds15

About 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

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 (PubChem CID 23818233) has the molecular formula C39H46N4O8 and a molecular weight of 698.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID23818233
Molecular FormulaC39H46N4O8
Molecular Weight698.82 g/mol
Exact Mass698.33
IUPAC NameN-[(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
SMILESCOc1cc(C(=O)N/N=C/c2cccc(CN3C[C@H](c4ccccc4)OC(=O)CC/C=C/CCC3=O)c2)ccc1OCCCCCCC(=O)NO
InChIInChI=1S/C39H46N4O8/c1-49-34-25-32(21-22-33(34)50-23-12-5-4-9-18-36(44)42-48)39(47)41-40-26-29-14-13-15-30(24-29)27-43-28-35(31-16-7-6-8-17-31)51-38(46)20-11-3-2-10-19-37(43)45/h2-3,6-8,13-17,21-22,24-26,35,48H,4-5,9-12,18-20,23,27-28H2,1H3,(H,41,47)(H,42,44)/b3-2+,40-26+/t35-/m1/s1
InChIKeyBCOKLSVSXBVLGB-DQHMEKDBSA-N
XLogP6.04
TPSA155.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.82
LogP ≤ 56.04
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 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 with MolForge

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Related Compounds

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
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
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'-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-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 46804116
N-[[4-[2-[4-[(benzoylhydrazinylidene)methyl]-2-methoxyphenoxy]ethoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 70231096
2-[3-[(E)-[(3-methoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126329068
N-[(3-chlorophenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 2693736
N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-methoxy-4-propoxybenzamide
CID 8981368
N-[(E)-benzylideneamino]-4-[7-(hydroxyamino)-7-oxoheptoxy]naphthalene-1-carboxamide
CID 23874761
3,4-dimethoxy-N-[(E)-(3-methylphenyl)methylideneamino]benzamide
CID 6910508
N-[[4-[3-(2,3-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 5158014

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C(=O)N/N=C/c2cccc(CN3C[C@H](c4ccccc4)OC(=O)CC/C=C/CCC3=O)c2)ccc1OCCCCCCC(=O)NO.
What is the InChIKey of 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?
The InChIKey is BCOKLSVSXBVLGB-DQHMEKDBSA-N. The full InChI is InChI=1S/C39H46N4O8/c1-49-34-25-32(21-22-33(34)50-23-12-5-4-9-18-36(44)42-48)39(47)41-40-26-29-14-13-15-30(24-29)27-43-28-35(31-16-7-6-8-17-31)51-38(46)20-11-3-2-10-19-37(43)45/h2-3,6-8,13-17,21-22,24-26,35,48H,4-5,9-12,18-20,23,27-28H2,1H3,(H,41,47)(H,42,44)/b3-2+,40-26+/t35-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 698.82 g/mol, XLogP of 6.04, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23818233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).