[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

C35H59N7O11 — CID 91333292

IUPAC[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
SMILESCN[C@@H](CCCCNC(=O)c1ccc(/C(C)=N/OCCCCNC(=O)CCCOC(COC(=O)NCCOC)COC(=O)NCCOC)cc1)C(N)=O
InChIInChI=1S/C35H59N7O11/c1-26(27-12-14-28(15-13-27)33(45)39-17-6-5-10-30(37-2)32(36)44)42-53-21-8-7-16-38-31(43)11-9-20-50-29(24-51-34(46)40-18-22-48-3)25-52-35(47)41-19-23-49-4/h12-15,29-30,37H,5-11,16-25H2,1-4H3,(H2,36,44)(H,38,43)(H,39,45)(H,40,46)(H,41,47)/b42-26+/t30-/m0/s1
InChIKeyHYKGLZPFJYMEIE-XYUZAJOISA-N
MW753.89 g/mol
LogP1.21
Rot. Bonds30

About [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

[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 (PubChem CID 91333292) has the molecular formula C35H59N7O11 and a molecular weight of 753.89 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID91333292
Molecular FormulaC35H59N7O11
Molecular Weight753.89 g/mol
Exact Mass753.43
IUPAC Name[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
SMILESCN[C@@H](CCCCNC(=O)c1ccc(/C(C)=N/OCCCCNC(=O)CCCOC(COC(=O)NCCOC)COC(=O)NCCOC)cc1)C(N)=O
InChIInChI=1S/C35H59N7O11/c1-26(27-12-14-28(15-13-27)33(45)39-17-6-5-10-30(37-2)32(36)44)42-53-21-8-7-16-38-31(43)11-9-20-50-29(24-51-34(46)40-18-22-48-3)25-52-35(47)41-19-23-49-4/h12-15,29-30,37H,5-11,16-25H2,1-4H3,(H2,36,44)(H,38,43)(H,39,45)(H,40,46)(H,41,47)/b42-26+/t30-/m0/s1
InChIKeyHYKGLZPFJYMEIE-XYUZAJOISA-N
XLogP1.21
TPSA239.26 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds30
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500753.89
LogP ≤ 51.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

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
[4-[[6-amino-5-(methylamino)-6-oxohexyl]carbamoyl]phenyl]azanium
CID 147379638
N-[6-(2-methoxyethylamino)-6-oxohexyl]benzamide
CID 110839208
4-[4-[1-[2-(2-methoxyethoxy)ethylcarbamoyloxy]-3-(2-methoxyethoxymethylcarbamoyloxy)propan-2-yl]oxybutanoylamino]butoxy-methylphosphinic acid
CID 59728788
N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-3-[[(Z)-5-(2,3-dimethoxypropoxy)pentylideneamino]oxymethyl]benzamide
CID 90882710
[(2R)-2,3-dioctadecoxypropyl] N-[6-(3-methylbutylamino)-6-oxohexyl]carbamate
CID 90248241
[3-(ethylcarbamoyloxy)-2-[4-oxo-4-(4-oxobutylamino)butoxy]propyl] N-ethylcarbamate
CID 58341019
N-[6-amino-5-(hydroxyamino)-6-oxohexyl]-4-fluorobenzamide
CID 89197972
N,N'-bis[4-(2-methoxyethylcarbamoyl)phenyl]hexanediamide
CID 17218594
[3-(methylcarbamoyloxy)-2-[4-oxo-4-[2-[2-[2-[2-(4-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]butoxy]propyl] N-methylcarbamate
CID 162133133
[2-[4-[4-[(Z)-2-[[(4S)-4-acetamido-5-(methylamino)-5-oxopentanoyl]amino]ethylideneamino]oxybutylamino]-4-oxobutoxy]-3-acetyloxypropyl] acetate
CID 91485103

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CN[C@@H](CCCCNC(=O)c1ccc(/C(C)=N/OCCCCNC(=O)CCCOC(COC(=O)NCCOC)COC(=O)NCCOC)cc1)C(N)=O.
What is the InChIKey of [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?
The InChIKey is HYKGLZPFJYMEIE-XYUZAJOISA-N. The full InChI is InChI=1S/C35H59N7O11/c1-26(27-12-14-28(15-13-27)33(45)39-17-6-5-10-30(37-2)32(36)44)42-53-21-8-7-16-38-31(43)11-9-20-50-29(24-51-34(46)40-18-22-48-3)25-52-35(47)41-19-23-49-4/h12-15,29-30,37H,5-11,16-25H2,1-4H3,(H2,36,44)(H,38,43)(H,39,45)(H,40,46)(H,41,47)/b42-26+/t30-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 753.89 g/mol, XLogP of 1.21, 30 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 91333292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).