3-[2-[5-[2-[6-[4-(ethenylamino)-3-(methylamino)thiolan-2-yl]hex-1-en-2-ylamino]ethoxy]pentoxy]ethoxy]propanal

C25H47N3O4S — CID 155747024

IUPAC3-[2-[5-[2-[6-[4-(ethenylamino)-3-(methylamino)thiolan-2-yl]hex-1-en-2-ylamino]ethoxy]pentoxy]ethoxy]propanal
SMILESC=CNC1CSC(CCCCC(=C)NCCOCCCCCOCCOCCC=O)C1NC
InChIInChI=1S/C25H47N3O4S/c1-4-27-23-21-33-24(25(23)26-3)12-7-6-11-22(2)28-13-18-30-15-8-5-9-16-31-19-20-32-17-10-14-29/h4,14,23-28H,1-2,5-13,15-21H2,3H3
InChIKeyYUYIXVRSIRLQMY-UHFFFAOYSA-N
MW485.74 g/mol
LogP3.26
Rot. Bonds24

About 3-[2-[5-[2-[6-[4-(ethenylamino)-3-(methylamino)thiolan-2-yl]hex-1-en-2-ylamino]ethoxy]pentoxy]ethoxy]propanal

3-[2-[5-[2-[6-[4-(ethenylamino)-3-(methylamino)thiolan-2-yl]hex-1-en-2-ylamino]ethoxy]pentoxy]ethoxy]propanal (PubChem CID 155747024) has the molecular formula C25H47N3O4S and a molecular weight of 485.74 g/mol. Its IUPAC name is 3-[2-[5-[2-[6-[4-(ethenylamino)-3-(methylamino)thiolan-2-yl]hex-1-en-2-ylamino]ethoxy]pentoxy]ethoxy]propanal.

Molecular Properties

Compound Name3-[2-[5-[2-[6-[4-(ethenylamino)-3-(methylamino)thiolan-2-yl]hex-1-en-2-ylamino]ethoxy]pentoxy]ethoxy]propanal
PubChem CID155747024
Molecular FormulaC25H47N3O4S
Molecular Weight485.74 g/mol
Exact Mass485.33
IUPAC Name3-[2-[5-[2-[6-[4-(ethenylamino)-3-(methylamino)thiolan-2-yl]hex-1-en-2-ylamino]ethoxy]pentoxy]ethoxy]propanal
SMILESC=CNC1CSC(CCCCC(=C)NCCOCCCCCOCCOCCC=O)C1NC
InChIInChI=1S/C25H47N3O4S/c1-4-27-23-21-33-24(25(23)26-3)12-7-6-11-22(2)28-13-18-30-15-8-5-9-16-31-19-20-32-17-10-14-29/h4,14,23-28H,1-2,5-13,15-21H2,3H3
InChIKeyYUYIXVRSIRLQMY-UHFFFAOYSA-N
XLogP3.26
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.74
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethane;N-[(3R,4S)-4-(methylamino)-2-(5-methylhex-5-enyl)thiolan-3-yl]formamide
CID 144831522
N-[2-[2-(3-oxopropoxy)ethoxy]ethyl]hexadecanamide
CID 145049534
N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-5-(3,4-diaminothiolan-2-yl)pentanamide
CID 70828633
20-oxo-N-[4-oxo-4-[2-(5-oxopentoxy)ethylamino]butyl]icosanamide
CID 168992305
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-5-(2-sulfanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 132608572
2-[2-[5-[4-formamido-3-(methylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethyl N-[3-[[2-(5,6-difluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-methylcyclopentyl]carbamate
CID 174307658
5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 124787398
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 91886230
5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 95709929
16-oxo-16-[2-[2-[2-(4-oxobutanoylamino)ethoxy]ethoxy]ethylamino]hexadecanoic acid
CID 173042619
2-(2,2-dimethylpropanoylamino)-6-[5-[3-formamido-4-(methylamino)thiolan-2-yl]pentanoylamino]hexanoic acid
CID 178035152
N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-5-oxopentanamide
CID 162740366

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[2-[6-[4-(ethenylamino)-3-(methylamino)thiolan-2-yl]hex-1-en-2-ylamino]ethoxy]pentoxy]ethoxy]propanal?
The IUPAC name of 3-[2-[5-[2-[6-[4-(ethenylamino)-3-(methylamino)thiolan-2-yl]hex-1-en-2-ylamino]ethoxy]pentoxy]ethoxy]propanal (CID 155747024) is 3-[2-[5-[2-[6-[4-(ethenylamino)-3-(methylamino)thiolan-2-yl]hex-1-en-2-ylamino]ethoxy]pentoxy]ethoxy]propanal.
What is the SMILES notation for 3-[2-[5-[2-[6-[4-(ethenylamino)-3-(methylamino)thiolan-2-yl]hex-1-en-2-ylamino]ethoxy]pentoxy]ethoxy]propanal?
The canonical SMILES for 3-[2-[5-[2-[6-[4-(ethenylamino)-3-(methylamino)thiolan-2-yl]hex-1-en-2-ylamino]ethoxy]pentoxy]ethoxy]propanal is C=CNC1CSC(CCCCC(=C)NCCOCCCCCOCCOCCC=O)C1NC.
What is the InChIKey of 3-[2-[5-[2-[6-[4-(ethenylamino)-3-(methylamino)thiolan-2-yl]hex-1-en-2-ylamino]ethoxy]pentoxy]ethoxy]propanal?
The InChIKey is YUYIXVRSIRLQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47N3O4S/c1-4-27-23-21-33-24(25(23)26-3)12-7-6-11-22(2)28-13-18-30-15-8-5-9-16-31-19-20-32-17-10-14-29/h4,14,23-28H,1-2,5-13,15-21H2,3H3.
What are the key properties of 3-[2-[5-[2-[6-[4-(ethenylamino)-3-(methylamino)thiolan-2-yl]hex-1-en-2-ylamino]ethoxy]pentoxy]ethoxy]propanal?
3-[2-[5-[2-[6-[4-(ethenylamino)-3-(methylamino)thiolan-2-yl]hex-1-en-2-ylamino]ethoxy]pentoxy]ethoxy]propanal has a molecular weight of 485.74 g/mol, XLogP of 3.26, 24 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[2-[6-[4-(ethenylamino)-3-(methylamino)thiolan-2-yl]hex-1-en-2-ylamino]ethoxy]pentoxy]ethoxy]propanal is sourced from PubChem (CID 155747024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).