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

C34H44N4O7 — CID 23760386

IUPACN'-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
SMILESCOC[C@H]1[C@H](c2ccccc2)OC(=O)CC/C=C/CCC(=O)N1Cc1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)cc1
InChIInChI=1S/C34H44N4O7/c1-44-25-29-34(28-13-7-6-8-14-28)45-33(42)18-12-5-4-11-17-32(41)38(29)24-27-21-19-26(20-22-27)23-35-36-30(39)15-9-2-3-10-16-31(40)37-43/h4-8,13-14,19-23,29,34,43H,2-3,9-12,15-18,24-25H2,1H3,(H,36,39)(H,37,40)/b5-4+,35-23+/t29-,34-/m0/s1
InChIKeyPQCXIEPPICIGIM-CIMIUESNSA-N
MW620.75 g/mol
LogP4.74
Rot. Bonds14

About 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

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 (PubChem CID 23760386) has the molecular formula C34H44N4O7 and a molecular weight of 620.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-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
PubChem CID23760386
Molecular FormulaC34H44N4O7
Molecular Weight620.75 g/mol
Exact Mass620.32
IUPAC NameN'-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
SMILESCOC[C@H]1[C@H](c2ccccc2)OC(=O)CC/C=C/CCC(=O)N1Cc1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)cc1
InChIInChI=1S/C34H44N4O7/c1-44-25-29-34(28-13-7-6-8-14-28)45-33(42)18-12-5-4-11-17-32(41)38(29)24-27-21-19-26(20-22-27)23-35-36-30(39)15-9-2-3-10-16-31(40)37-43/h4-8,13-14,19-23,29,34,43H,2-3,9-12,15-18,24-25H2,1H3,(H,36,39)(H,37,40)/b5-4+,35-23+/t29-,34-/m0/s1
InChIKeyPQCXIEPPICIGIM-CIMIUESNSA-N
XLogP4.74
TPSA146.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.75
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}

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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]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
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
methyl 8-[(2E)-2-benzylidenehydrazinyl]-8-oxooctanoate
CID 23864470
N'-hydroxy-N-[(E)-(4-hydroxyphenyl)methylideneamino]octanediamide
CID 135883129
4-[[(3S,8E)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]benzaldehyde
CID 23760371
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-benzyl-N'-[(E)-benzylideneamino]hexanediamide
CID 56689025
N-[(E)-benzylideneamino]heptanamide
CID 6083821
N-(benzylideneamino)decanamide
CID 3430585
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N'-hydroxyhexanediamide
CID 44506453
N-[(4-methoxyphenyl)methylideneamino]-2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetamide
CID 1237733

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC[C@H]1[C@H](c2ccccc2)OC(=O)CC/C=C/CCC(=O)N1Cc1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)cc1.
What is the InChIKey of 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?
The InChIKey is PQCXIEPPICIGIM-CIMIUESNSA-N. The full InChI is InChI=1S/C34H44N4O7/c1-44-25-29-34(28-13-7-6-8-14-28)45-33(42)18-12-5-4-11-17-32(41)38(29)24-27-21-19-26(20-22-27)23-35-36-30(39)15-9-2-3-10-16-31(40)37-43/h4-8,13-14,19-23,29,34,43H,2-3,9-12,15-18,24-25H2,1H3,(H,36,39)(H,37,40)/b5-4+,35-23+/t29-,34-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 620.75 g/mol, XLogP of 4.74, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23760386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).