2-[4-[4-(but-2-ynylcarbamoylamino)butoxymethyldisulfanyl]phenyl]-N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]acetamide

C27H44N4O6S2 — CID 166842408

IUPAC2-[4-[4-(but-2-ynylcarbamoylamino)butoxymethyldisulfanyl]phenyl]-N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]acetamide
SMILESCC#CCNC(=O)NCCCCOCSSc1ccc(CC(=O)NCCOCCOCCOCCNC)cc1
InChIInChI=1S/C27H44N4O6S2/c1-3-4-11-30-27(33)31-12-5-6-15-37-23-38-39-25-9-7-24(8-10-25)22-26(32)29-14-17-35-19-21-36-20-18-34-16-13-28-2/h7-10,28H,5-6,11-23H2,1-2H3,(H,29,32)(H2,30,31,33)
InChIKeyMARRVUPZKMIHAY-UHFFFAOYSA-N
MW584.81 g/mol
LogP2.43
Rot. Bonds24

About 2-[4-[4-(but-2-ynylcarbamoylamino)butoxymethyldisulfanyl]phenyl]-N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]acetamide

2-[4-[4-(but-2-ynylcarbamoylamino)butoxymethyldisulfanyl]phenyl]-N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]acetamide (PubChem CID 166842408) has the molecular formula C27H44N4O6S2 and a molecular weight of 584.81 g/mol. Its IUPAC name is 2-[4-[4-(but-2-ynylcarbamoylamino)butoxymethyldisulfanyl]phenyl]-N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]acetamide.

Molecular Properties

Compound Name2-[4-[4-(but-2-ynylcarbamoylamino)butoxymethyldisulfanyl]phenyl]-N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]acetamide
PubChem CID166842408
Molecular FormulaC27H44N4O6S2
Molecular Weight584.81 g/mol
Exact Mass584.27
IUPAC Name2-[4-[4-(but-2-ynylcarbamoylamino)butoxymethyldisulfanyl]phenyl]-N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]acetamide
SMILESCC#CCNC(=O)NCCCCOCSSc1ccc(CC(=O)NCCOCCOCCOCCNC)cc1
InChIInChI=1S/C27H44N4O6S2/c1-3-4-11-30-27(33)31-12-5-6-15-37-23-38-39-25-9-7-24(8-10-25)22-26(32)29-14-17-35-19-21-36-20-18-34-16-13-28-2/h7-10,28H,5-6,11-23H2,1-2H3,(H,29,32)(H2,30,31,33)
InChIKeyMARRVUPZKMIHAY-UHFFFAOYSA-N
XLogP2.43
TPSA119.18 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.81
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[[4-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]disulfanyl]methoxy]butyl N-but-2-ynylcarbamate
CID 167289953
N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-2-[4-[(4-methylpent-2-ynylcarbamoylamino)oxymethyldisulfanyl]phenyl]acetamide
CID 165135915
[3-[4-(but-2-ynylcarbamoylamino)butoxymethyldisulfanyl]-3-methylbutyl] N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]carbamate
CID 170111240
N-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethyl]-2-[4-[4-(1-sulfanylethoxy)butoxymethyldisulfanyl]phenyl]acetamide
CID 170184380
2-(4-hydroxyphenyl)-N-[6-[3-[[2-(4-hydroxyphenyl)acetyl]amino]propoxy]hexyl]acetamide
CID 167019595
N-(3-propoxypropyl)-2-(4-sulfanylphenyl)acetamide
CID 107033812
1-[2-[2-(4-butylphenoxy)ethoxy]ethyl]-3-[4-[2-[2-(4-butylphenoxy)ethoxy]ethylcarbamoylamino]butyl]urea
CID 121385186
2-(4-methoxyphenyl)-N-pent-3-ynylacetamide
CID 115977208
2-(4-ethylphenyl)-N-[3-(methylamino)propyl]acetamide
CID 119432439
N'-[4-[(Z)-4-(methylamino)-2-oxopent-3-enyl]phenyl]-N-[2-[3-(6-oxohexylcarbamoylamino)propoxy]ethyl]propanediamide
CID 59758240
1-[4-[[2-(butylamino)ethyldisulfanyl]methoxy]butyl]-3-(4-methylpent-2-ynyl)urea
CID 155048814
N-[3-(2-bromoethoxy)propyl]-2-(4-methylphenyl)acetamide
CID 106307754

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(but-2-ynylcarbamoylamino)butoxymethyldisulfanyl]phenyl]-N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]acetamide?
The IUPAC name of 2-[4-[4-(but-2-ynylcarbamoylamino)butoxymethyldisulfanyl]phenyl]-N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]acetamide (CID 166842408) is 2-[4-[4-(but-2-ynylcarbamoylamino)butoxymethyldisulfanyl]phenyl]-N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]acetamide.
What is the SMILES notation for 2-[4-[4-(but-2-ynylcarbamoylamino)butoxymethyldisulfanyl]phenyl]-N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]acetamide?
The canonical SMILES for 2-[4-[4-(but-2-ynylcarbamoylamino)butoxymethyldisulfanyl]phenyl]-N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]acetamide is CC#CCNC(=O)NCCCCOCSSc1ccc(CC(=O)NCCOCCOCCOCCNC)cc1.
What is the InChIKey of 2-[4-[4-(but-2-ynylcarbamoylamino)butoxymethyldisulfanyl]phenyl]-N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]acetamide?
The InChIKey is MARRVUPZKMIHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N4O6S2/c1-3-4-11-30-27(33)31-12-5-6-15-37-23-38-39-25-9-7-24(8-10-25)22-26(32)29-14-17-35-19-21-36-20-18-34-16-13-28-2/h7-10,28H,5-6,11-23H2,1-2H3,(H,29,32)(H2,30,31,33).
What are the key properties of 2-[4-[4-(but-2-ynylcarbamoylamino)butoxymethyldisulfanyl]phenyl]-N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]acetamide?
2-[4-[4-(but-2-ynylcarbamoylamino)butoxymethyldisulfanyl]phenyl]-N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]acetamide has a molecular weight of 584.81 g/mol, XLogP of 2.43, 24 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(but-2-ynylcarbamoylamino)butoxymethyldisulfanyl]phenyl]-N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]acetamide is sourced from PubChem (CID 166842408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).