N-sulfanyl-4-[3,4,5-tris(4-methoxybutoxy)-6-(4-methoxybutoxymethyl)oxan-2-yl]oxybutanamide

C30H59NO11S — CID 58658289

IUPACN-sulfanyl-4-[3,4,5-tris(4-methoxybutoxy)-6-(4-methoxybutoxymethyl)oxan-2-yl]oxybutanamide
SMILESCOCCCCOCC1OC(OCCCC(=O)NS)C(OCCCCOC)C(OCCCCOC)C1OCCCCOC
InChIInChI=1S/C30H59NO11S/c1-33-15-5-9-19-37-24-25-27(38-20-10-6-16-34-2)28(39-21-11-7-17-35-3)29(40-22-12-8-18-36-4)30(42-25)41-23-13-14-26(32)31-43/h25,27-30,43H,5-24H2,1-4H3,(H,31,32)
InChIKeyMXZNCEIGJHUZJC-UHFFFAOYSA-N
MW641.87 g/mol
LogP3.35
Rot. Bonds30

About N-sulfanyl-4-[3,4,5-tris(4-methoxybutoxy)-6-(4-methoxybutoxymethyl)oxan-2-yl]oxybutanamide

N-sulfanyl-4-[3,4,5-tris(4-methoxybutoxy)-6-(4-methoxybutoxymethyl)oxan-2-yl]oxybutanamide (PubChem CID 58658289) has the molecular formula C30H59NO11S and a molecular weight of 641.87 g/mol. Its IUPAC name is N-sulfanyl-4-[3,4,5-tris(4-methoxybutoxy)-6-(4-methoxybutoxymethyl)oxan-2-yl]oxybutanamide.

Molecular Properties

Compound NameN-sulfanyl-4-[3,4,5-tris(4-methoxybutoxy)-6-(4-methoxybutoxymethyl)oxan-2-yl]oxybutanamide
PubChem CID58658289
Molecular FormulaC30H59NO11S
Molecular Weight641.87 g/mol
Exact Mass641.38
IUPAC NameN-sulfanyl-4-[3,4,5-tris(4-methoxybutoxy)-6-(4-methoxybutoxymethyl)oxan-2-yl]oxybutanamide
SMILESCOCCCCOCC1OC(OCCCC(=O)NS)C(OCCCCOC)C(OCCCCOC)C1OCCCCOC
InChIInChI=1S/C30H59NO11S/c1-33-15-5-9-19-37-24-25-27(38-20-10-6-16-34-2)28(39-21-11-7-17-35-3)29(40-22-12-8-18-36-4)30(42-25)41-23-13-14-26(32)31-43/h25,27-30,43H,5-24H2,1-4H3,(H,31,32)
InChIKeyMXZNCEIGJHUZJC-UHFFFAOYSA-N
XLogP3.35
TPSA121.40 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.87
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-sulfanyl-4-[3,4,5-tris(4-methoxybutoxy)-6-(4-methoxybutoxymethyl)oxan-2-yl]oxybutanamide with MolForge

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Launch Full Analysis

Related Compounds

dibutyl 2-[3-[3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxypropyl]propanedioate
CID 71199347
methyl 6-[[(2R,3R,4S,5S,6S)-6-(6-methoxy-6-oxohexoxy)-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methoxy]hexanoate
CID 66847483
2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(carboxymethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]acetic acid
CID 10676376
2-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetrakis(2-hydroxyethoxy)oxan-2-yl]methoxy]ethanol
CID 126968510
3-[[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-3,4,5-tris(3-hydroxypropoxy)oxan-2-yl]methoxy]propan-1-ol
CID 132555534
2-[3-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[3-(2-sulfoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethanesulfonic acid
CID 10748695
2-[[3,4,5-tris(2-hydroxyethoxy)-6-methoxyoxan-2-yl]methoxy]ethanol
CID 19991269
methyl 9-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3-[(2R,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-3,5-bis(phenylmethoxy)oxan-2-yl]oxynonanoate
CID 101027340
[3-acetyloxy-4,5-dimethyl-6-[[3,4,5-trimethyl-6-[5-oxo-5-(sulfanylamino)pentoxy]oxan-2-yl]methylperoxy]oxan-2-yl]methyl acetate
CID 162200363
methyl 9-[(2S,3S,4S,5R,6R)-3-[(2S,3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate
CID 87909107
[(3R,4S,5R,6R)-3,4,5-tris[3-(1,3-dioxoisoindol-2-yl)propoxy]-6-[3-(1,3-dioxoisoindol-2-yl)propoxymethyl]oxan-2-yl] acetate
CID 91434231
(2R,3R,4S,5R,6R,7R)-5,6-dibutoxy-7-(butoxymethyl)-2-methoxyoxepane-3,4-diol
CID 71171695

Frequently Asked Questions

What is the IUPAC name of N-sulfanyl-4-[3,4,5-tris(4-methoxybutoxy)-6-(4-methoxybutoxymethyl)oxan-2-yl]oxybutanamide?
The IUPAC name of N-sulfanyl-4-[3,4,5-tris(4-methoxybutoxy)-6-(4-methoxybutoxymethyl)oxan-2-yl]oxybutanamide (CID 58658289) is N-sulfanyl-4-[3,4,5-tris(4-methoxybutoxy)-6-(4-methoxybutoxymethyl)oxan-2-yl]oxybutanamide.
What is the SMILES notation for N-sulfanyl-4-[3,4,5-tris(4-methoxybutoxy)-6-(4-methoxybutoxymethyl)oxan-2-yl]oxybutanamide?
The canonical SMILES for N-sulfanyl-4-[3,4,5-tris(4-methoxybutoxy)-6-(4-methoxybutoxymethyl)oxan-2-yl]oxybutanamide is COCCCCOCC1OC(OCCCC(=O)NS)C(OCCCCOC)C(OCCCCOC)C1OCCCCOC.
What is the InChIKey of N-sulfanyl-4-[3,4,5-tris(4-methoxybutoxy)-6-(4-methoxybutoxymethyl)oxan-2-yl]oxybutanamide?
The InChIKey is MXZNCEIGJHUZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H59NO11S/c1-33-15-5-9-19-37-24-25-27(38-20-10-6-16-34-2)28(39-21-11-7-17-35-3)29(40-22-12-8-18-36-4)30(42-25)41-23-13-14-26(32)31-43/h25,27-30,43H,5-24H2,1-4H3,(H,31,32).
What are the key properties of N-sulfanyl-4-[3,4,5-tris(4-methoxybutoxy)-6-(4-methoxybutoxymethyl)oxan-2-yl]oxybutanamide?
N-sulfanyl-4-[3,4,5-tris(4-methoxybutoxy)-6-(4-methoxybutoxymethyl)oxan-2-yl]oxybutanamide has a molecular weight of 641.87 g/mol, XLogP of 3.35, 30 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-sulfanyl-4-[3,4,5-tris(4-methoxybutoxy)-6-(4-methoxybutoxymethyl)oxan-2-yl]oxybutanamide is sourced from PubChem (CID 58658289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).