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

C33H34N4O7 — CID 23789320

IUPACN-[(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
SMILESO=C(COc1cccc(C(=O)N/N=C/c2ccc(CN3C[C@H](c4ccccc4)OC(=O)CC/C=C/CCC3=O)cc2)c1)NO
InChIInChI=1S/C33H34N4O7/c38-30(36-42)23-43-28-12-8-11-27(19-28)33(41)35-34-20-24-15-17-25(18-16-24)21-37-22-29(26-9-4-3-5-10-26)44-32(40)14-7-2-1-6-13-31(37)39/h1-5,8-12,15-20,29,42H,6-7,13-14,21-23H2,(H,35,41)(H,36,38)/b2-1+,34-20+/t29-/m1/s1
InChIKeyUGZSYJSUHXFAGT-YFQKJVHASA-N
MW598.66 g/mol
LogP4.08
Rot. Bonds9

About 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

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 (PubChem CID 23789320) has the molecular formula C33H34N4O7 and a molecular weight of 598.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID23789320
Molecular FormulaC33H34N4O7
Molecular Weight598.66 g/mol
Exact Mass598.24
IUPAC NameN-[(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
SMILESO=C(COc1cccc(C(=O)N/N=C/c2ccc(CN3C[C@H](c4ccccc4)OC(=O)CC/C=C/CCC3=O)cc2)c1)NO
InChIInChI=1S/C33H34N4O7/c38-30(36-42)23-43-28-12-8-11-27(19-28)33(41)35-34-20-24-15-17-25(18-16-24)21-37-22-29(26-9-4-3-5-10-26)44-32(40)14-7-2-1-6-13-31(37)39/h1-5,8-12,15-20,29,42H,6-7,13-14,21-23H2,(H,35,41)(H,36,38)/b2-1+,34-20+/t29-/m1/s1
InChIKeyUGZSYJSUHXFAGT-YFQKJVHASA-N
XLogP4.08
TPSA146.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.66
LogP ≤ 54.08
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)-[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 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)-[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-[(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)-[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
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-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126271569
2-[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 5154612
N-[(Z)-[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 124578501
N-(benzylideneamino)-3-methoxybenzamide
CID 3517169
4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[4-(cyanomethoxy)phenyl]methylideneamino]benzamide
CID 3960717
N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-3-methoxybenzamide
CID 5412030

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(COc1cccc(C(=O)N/N=C/c2ccc(CN3C[C@H](c4ccccc4)OC(=O)CC/C=C/CCC3=O)cc2)c1)NO.
What is the InChIKey of 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?
The InChIKey is UGZSYJSUHXFAGT-YFQKJVHASA-N. The full InChI is InChI=1S/C33H34N4O7/c38-30(36-42)23-43-28-12-8-11-27(19-28)33(41)35-34-20-24-15-17-25(18-16-24)21-37-22-29(26-9-4-3-5-10-26)44-32(40)14-7-2-1-6-13-31(37)39/h1-5,8-12,15-20,29,42H,6-7,13-14,21-23H2,(H,35,41)(H,36,38)/b2-1+,34-20+/t29-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 598.66 g/mol, XLogP of 4.08, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23789320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).