N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-3-[[(Z)-5-(2,3-dimethoxypropoxy)pentylideneamino]oxymethyl]benzamide

C25H42N4O6 — CID 90882710

IUPACN-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-3-[[(Z)-5-(2,3-dimethoxypropoxy)pentylideneamino]oxymethyl]benzamide
SMILESCN[C@@H](CCCCNC(=O)c1cccc(CO/N=C\CCCCOCC(COC)OC)c1)C(N)=O
InChIInChI=1S/C25H42N4O6/c1-27-23(24(26)30)12-5-7-13-28-25(31)21-11-9-10-20(16-21)17-35-29-14-6-4-8-15-34-19-22(33-3)18-32-2/h9-11,14,16,22-23,27H,4-8,12-13,15,17-19H2,1-3H3,(H2,26,30)(H,28,31)/b29-14-/t22?,23-/m0/s1
InChIKeyKASDVWWTORVURL-VYXUSFRTSA-N
MW494.63 g/mol
LogP2.01
Rot. Bonds21

About N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-3-[[(Z)-5-(2,3-dimethoxypropoxy)pentylideneamino]oxymethyl]benzamide

N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-3-[[(Z)-5-(2,3-dimethoxypropoxy)pentylideneamino]oxymethyl]benzamide (PubChem CID 90882710) has the molecular formula C25H42N4O6 and a molecular weight of 494.63 g/mol. Its IUPAC name is N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-3-[[(Z)-5-(2,3-dimethoxypropoxy)pentylideneamino]oxymethyl]benzamide.

Molecular Properties

Compound NameN-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-3-[[(Z)-5-(2,3-dimethoxypropoxy)pentylideneamino]oxymethyl]benzamide
PubChem CID90882710
Molecular FormulaC25H42N4O6
Molecular Weight494.63 g/mol
Exact Mass494.31
IUPAC NameN-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-3-[[(Z)-5-(2,3-dimethoxypropoxy)pentylideneamino]oxymethyl]benzamide
SMILESCN[C@@H](CCCCNC(=O)c1cccc(CO/N=C\CCCCOCC(COC)OC)c1)C(N)=O
InChIInChI=1S/C25H42N4O6/c1-27-23(24(26)30)12-5-7-13-28-25(31)21-11-9-10-20(16-21)17-35-29-14-6-4-8-15-34-19-22(33-3)18-32-2/h9-11,14,16,22-23,27H,4-8,12-13,15,17-19H2,1-3H3,(H2,26,30)(H,28,31)/b29-14-/t22?,23-/m0/s1
InChIKeyKASDVWWTORVURL-VYXUSFRTSA-N
XLogP2.01
TPSA133.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]benzamide;ethane;1-methoxypropane
CID 91472308
N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]benzamide;1-methoxypropane;propane
CID 90749527
[2-[4-[4-[(E)-1-[4-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]carbamoyl]phenyl]ethylideneamino]oxybutylamino]-4-oxobutoxy]-3-(2-methoxyethylcarbamoyloxy)propyl] N-(2-methoxyethyl)carbamate
CID 91333292
N-(5,6-diamino-6-oxohexyl)-3-(hydroxymethyl)benzamide
CID 143526103
[4-[[6-amino-5-(methylamino)-6-oxohexyl]carbamoyl]phenyl]azanium
CID 147379638
N-[(5S)-5,6-diamino-6-oxohexyl]benzamide;ethane;methoxyethane
CID 90715248
4-[3-(methoxymethyl)phenoxy]-2-(methylamino)butanamide
CID 63984622
3-(chloromethyl)-N-(3-hydroxy-4-methoxybutyl)benzamide
CID 106246225
3-(methoxymethyl)-N-propylbenzamide
CID 60667721
3-[[(E)-1-(4-acetylphenyl)ethylideneamino]oxymethyl]-N-[(5S)-6-amino-5-[[(2S)-2,4-dimethylpentanoyl]amino]-6-oxohexyl]benzamide;N-[(5S)-6-amino-5-[[(2S)-2,4-dimethylpentanoyl]amino]-6-oxohexyl]-3-[[4-[[3-[2-[2-(methylamino)ethoxy]ethylcarbamoyl]phenoxy]methyl]triazol-1-yl]methyl]benzamide
CID 172945945
N-[4-[[3-(methoxymethyl)phenyl]methylamino]-4-oxobutyl]benzamide
CID 46487585
(2R)-5-amino-2-[[3-(methoxymethyl)benzoyl]amino]-5-oxopentanoic acid
CID 107829854

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-3-[[(Z)-5-(2,3-dimethoxypropoxy)pentylideneamino]oxymethyl]benzamide?
The IUPAC name of N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-3-[[(Z)-5-(2,3-dimethoxypropoxy)pentylideneamino]oxymethyl]benzamide (CID 90882710) is N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-3-[[(Z)-5-(2,3-dimethoxypropoxy)pentylideneamino]oxymethyl]benzamide.
What is the SMILES notation for N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-3-[[(Z)-5-(2,3-dimethoxypropoxy)pentylideneamino]oxymethyl]benzamide?
The canonical SMILES for N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-3-[[(Z)-5-(2,3-dimethoxypropoxy)pentylideneamino]oxymethyl]benzamide is CN[C@@H](CCCCNC(=O)c1cccc(CO/N=C\CCCCOCC(COC)OC)c1)C(N)=O.
What is the InChIKey of N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-3-[[(Z)-5-(2,3-dimethoxypropoxy)pentylideneamino]oxymethyl]benzamide?
The InChIKey is KASDVWWTORVURL-VYXUSFRTSA-N. The full InChI is InChI=1S/C25H42N4O6/c1-27-23(24(26)30)12-5-7-13-28-25(31)21-11-9-10-20(16-21)17-35-29-14-6-4-8-15-34-19-22(33-3)18-32-2/h9-11,14,16,22-23,27H,4-8,12-13,15,17-19H2,1-3H3,(H2,26,30)(H,28,31)/b29-14-/t22?,23-/m0/s1.
What are the key properties of N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-3-[[(Z)-5-(2,3-dimethoxypropoxy)pentylideneamino]oxymethyl]benzamide?
N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-3-[[(Z)-5-(2,3-dimethoxypropoxy)pentylideneamino]oxymethyl]benzamide has a molecular weight of 494.63 g/mol, XLogP of 2.01, 21 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-3-[[(Z)-5-(2,3-dimethoxypropoxy)pentylideneamino]oxymethyl]benzamide is sourced from PubChem (CID 90882710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).