4-azido-2-hydroxy-N-[8-(methyldisulfanyl)-6-oxooctyl]benzamide;3-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-methylpropanamide

C33H56N6O10S2 — CID 158036367

IUPAC4-azido-2-hydroxy-N-[8-(methyldisulfanyl)-6-oxooctyl]benzamide;3-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-methylpropanamide
SMILESCCNC(=O)CCOCCOCCOCCOCCOCCC(=O)NC.CSSCCC(=O)CCCCCNC(=O)c1ccc(N=[N+]=[N-])cc1O
InChIInChI=1S/C17H34N2O7.C16H22N4O3S2/c1-3-19-17(21)5-7-23-9-11-25-13-15-26-14-12-24-10-8-22-6-4-16(20)18-2;1-24-25-10-8-13(21)5-3-2-4-9-18-16(23)14-7-6-12(19-20-17)11-15(14)22/h3-15H2,1-2H3,(H,18,20)(H,19,21);6-7,11,22H,2-5,8-10H2,1H3,(H,18,23)
InChIKeyFHUHURHEVJXIFF-UHFFFAOYSA-N
MW760.98 g/mol
LogP4.33
Rot. Bonds31

About 4-azido-2-hydroxy-N-[8-(methyldisulfanyl)-6-oxooctyl]benzamide;3-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-methylpropanamide

4-azido-2-hydroxy-N-[8-(methyldisulfanyl)-6-oxooctyl]benzamide;3-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-methylpropanamide (PubChem CID 158036367) has the molecular formula C33H56N6O10S2 and a molecular weight of 760.98 g/mol. Its IUPAC name is 4-azido-2-hydroxy-N-[8-(methyldisulfanyl)-6-oxooctyl]benzamide;3-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-methylpropanamide.

Molecular Properties

Compound Name4-azido-2-hydroxy-N-[8-(methyldisulfanyl)-6-oxooctyl]benzamide;3-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-methylpropanamide
PubChem CID158036367
Molecular FormulaC33H56N6O10S2
Molecular Weight760.98 g/mol
Exact Mass760.35
IUPAC Name4-azido-2-hydroxy-N-[8-(methyldisulfanyl)-6-oxooctyl]benzamide;3-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-methylpropanamide
SMILESCCNC(=O)CCOCCOCCOCCOCCOCCC(=O)NC.CSSCCC(=O)CCCCCNC(=O)c1ccc(N=[N+]=[N-])cc1O
InChIInChI=1S/C17H34N2O7.C16H22N4O3S2/c1-3-19-17(21)5-7-23-9-11-25-13-15-26-14-12-24-10-8-22-6-4-16(20)18-2;1-24-25-10-8-13(21)5-3-2-4-9-18-16(23)14-7-6-12(19-20-17)11-15(14)22/h3-15H2,1-2H3,(H,18,20)(H,19,21);6-7,11,22H,2-5,8-10H2,1H3,(H,18,23)
InChIKeyFHUHURHEVJXIFF-UHFFFAOYSA-N
XLogP4.33
TPSA219.51 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds31
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.98
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

4-azido-2-hydroxy-N-[6-oxo-8-(pyridin-2-yldisulfanyl)octyl]benzamide
CID 58150420
(2,5-dioxopyrrolidin-1-yl) 3-[2-[(4-azido-2-hydroxybenzoyl)amino]ethyldisulfanyl]propanoate
CID 10365912
4-azido-N-ethyl-2-methoxybenzamide
CID 140535521
11-[(5-azido-2-hydroxy-3-iodobenzoyl)amino]undecanoic acid
CID 86170331
2-hydroxy-N-[8-(methylamino)-8-oxooctyl]benzamide
CID 167022462
3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-N-[2-[[3-(methylamino)-3-oxopropyl]disulfanyl]ethyl]propanamide
CID 118362426
4-azido-N-ethyl-2-fluorobenzamide
CID 140535519
4-azido-N-[3-[[2-[(E)-2-(3-chlorophenyl)ethenyl]-6-methyl-3-pyridinyl]oxy]propyl]-2-hydroxybenzamide
CID 18763161
2-hydroxy-4-methoxy-N-[3-(methylamino)-3-oxopropyl]benzamide
CID 47415526
4-fluoro-2-hydroxy-N-[4-(2-methoxyethoxy)butyl]benzamide
CID 103829912
2-hydroxy-4-methoxy-N-(3-propoxypropyl)benzamide
CID 82943037
N-ethyl-3-(3-oxododecyldisulfanyl)propanamide
CID 159526154

Frequently Asked Questions

What is the IUPAC name of 4-azido-2-hydroxy-N-[8-(methyldisulfanyl)-6-oxooctyl]benzamide;3-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-methylpropanamide?
The IUPAC name of 4-azido-2-hydroxy-N-[8-(methyldisulfanyl)-6-oxooctyl]benzamide;3-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-methylpropanamide (CID 158036367) is 4-azido-2-hydroxy-N-[8-(methyldisulfanyl)-6-oxooctyl]benzamide;3-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-methylpropanamide.
What is the SMILES notation for 4-azido-2-hydroxy-N-[8-(methyldisulfanyl)-6-oxooctyl]benzamide;3-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-methylpropanamide?
The canonical SMILES for 4-azido-2-hydroxy-N-[8-(methyldisulfanyl)-6-oxooctyl]benzamide;3-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-methylpropanamide is CCNC(=O)CCOCCOCCOCCOCCOCCC(=O)NC.CSSCCC(=O)CCCCCNC(=O)c1ccc(N=[N+]=[N-])cc1O.
What is the InChIKey of 4-azido-2-hydroxy-N-[8-(methyldisulfanyl)-6-oxooctyl]benzamide;3-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-methylpropanamide?
The InChIKey is FHUHURHEVJXIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2O7.C16H22N4O3S2/c1-3-19-17(21)5-7-23-9-11-25-13-15-26-14-12-24-10-8-22-6-4-16(20)18-2;1-24-25-10-8-13(21)5-3-2-4-9-18-16(23)14-7-6-12(19-20-17)11-15(14)22/h3-15H2,1-2H3,(H,18,20)(H,19,21);6-7,11,22H,2-5,8-10H2,1H3,(H,18,23).
What are the key properties of 4-azido-2-hydroxy-N-[8-(methyldisulfanyl)-6-oxooctyl]benzamide;3-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-methylpropanamide?
4-azido-2-hydroxy-N-[8-(methyldisulfanyl)-6-oxooctyl]benzamide;3-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-methylpropanamide has a molecular weight of 760.98 g/mol, XLogP of 4.33, 31 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-2-hydroxy-N-[8-(methyldisulfanyl)-6-oxooctyl]benzamide;3-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-methylpropanamide is sourced from PubChem (CID 158036367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).