N-[2-[3-[2-(prop-2-enoylamino)ethoxy]-2-[[3-[2-(prop-2-enoylamino)ethoxy]-2,2-bis[2-(prop-2-enoylamino)ethoxymethyl]propoxy]methyl]-2-[2-(prop-2-enoylamino)ethoxymethyl]propoxy]ethyl]propanamide

C40H66N6O13 — CID 58163413

IUPACN-[2-[3-[2-(prop-2-enoylamino)ethoxy]-2-[[3-[2-(prop-2-enoylamino)ethoxy]-2,2-bis[2-(prop-2-enoylamino)ethoxymethyl]propoxy]methyl]-2-[2-(prop-2-enoylamino)ethoxymethyl]propoxy]ethyl]propanamide
SMILESC=CC(=O)NCCOCC(COCCNC(=O)C=C)(COCCNC(=O)C=C)COCC(COCCNC(=O)C=C)(COCCNC(=O)C=C)COCCNC(=O)CC
InChIInChI=1S/C40H66N6O13/c1-7-33(47)41-13-19-53-25-39(26-54-20-14-42-34(48)8-2,27-55-21-15-43-35(49)9-3)31-59-32-40(28-56-22-16-44-36(50)10-4,29-57-23-17-45-37(51)11-5)30-58-24-18-46-38(52)12-6/h7-11H,1-5,12-32H2,6H3,(H,41,47)(H,42,48)(H,43,49)(H,44,50)(H,45,51)(H,46,52)
InChIKeyAWRIVEIIRCVHSH-UHFFFAOYSA-N
MW839.00 g/mol
LogP-0.89
Rot. Bonds40

About N-[2-[3-[2-(prop-2-enoylamino)ethoxy]-2-[[3-[2-(prop-2-enoylamino)ethoxy]-2,2-bis[2-(prop-2-enoylamino)ethoxymethyl]propoxy]methyl]-2-[2-(prop-2-enoylamino)ethoxymethyl]propoxy]ethyl]propanamide

N-[2-[3-[2-(prop-2-enoylamino)ethoxy]-2-[[3-[2-(prop-2-enoylamino)ethoxy]-2,2-bis[2-(prop-2-enoylamino)ethoxymethyl]propoxy]methyl]-2-[2-(prop-2-enoylamino)ethoxymethyl]propoxy]ethyl]propanamide (PubChem CID 58163413) has the molecular formula C40H66N6O13 and a molecular weight of 839.00 g/mol. Its IUPAC name is N-[2-[3-[2-(prop-2-enoylamino)ethoxy]-2-[[3-[2-(prop-2-enoylamino)ethoxy]-2,2-bis[2-(prop-2-enoylamino)ethoxymethyl]propoxy]methyl]-2-[2-(prop-2-enoylamino)ethoxymethyl]propoxy]ethyl]propanamide.

Molecular Properties

Compound NameN-[2-[3-[2-(prop-2-enoylamino)ethoxy]-2-[[3-[2-(prop-2-enoylamino)ethoxy]-2,2-bis[2-(prop-2-enoylamino)ethoxymethyl]propoxy]methyl]-2-[2-(prop-2-enoylamino)ethoxymethyl]propoxy]ethyl]propanamide
PubChem CID58163413
Molecular FormulaC40H66N6O13
Molecular Weight839.00 g/mol
Exact Mass838.47
IUPAC NameN-[2-[3-[2-(prop-2-enoylamino)ethoxy]-2-[[3-[2-(prop-2-enoylamino)ethoxy]-2,2-bis[2-(prop-2-enoylamino)ethoxymethyl]propoxy]methyl]-2-[2-(prop-2-enoylamino)ethoxymethyl]propoxy]ethyl]propanamide
SMILESC=CC(=O)NCCOCC(COCCNC(=O)C=C)(COCCNC(=O)C=C)COCC(COCCNC(=O)C=C)(COCCNC(=O)C=C)COCCNC(=O)CC
InChIInChI=1S/C40H66N6O13/c1-7-33(47)41-13-19-53-25-39(26-54-20-14-42-34(48)8-2,27-55-21-15-43-35(49)9-3)31-59-32-40(28-56-22-16-44-36(50)10-4,29-57-23-17-45-37(51)11-5)30-58-24-18-46-38(52)12-6/h7-11H,1-5,12-32H2,6H3,(H,41,47)(H,42,48)(H,43,49)(H,44,50)(H,45,51)(H,46,52)
InChIKeyAWRIVEIIRCVHSH-UHFFFAOYSA-N
XLogP-0.89
TPSA239.21 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds40
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.00
LogP ≤ 5-0.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-(prop-2-enoylamino)ethoxy]-2-[[3-[2-(prop-2-enoylamino)ethoxy]-2,2-bis[2-(prop-2-enoylamino)ethoxymethyl]propoxy]methyl]-2-[2-(prop-2-enoylamino)ethoxymethyl]propoxy]ethyl]propanamide?
The IUPAC name of N-[2-[3-[2-(prop-2-enoylamino)ethoxy]-2-[[3-[2-(prop-2-enoylamino)ethoxy]-2,2-bis[2-(prop-2-enoylamino)ethoxymethyl]propoxy]methyl]-2-[2-(prop-2-enoylamino)ethoxymethyl]propoxy]ethyl]propanamide (CID 58163413) is N-[2-[3-[2-(prop-2-enoylamino)ethoxy]-2-[[3-[2-(prop-2-enoylamino)ethoxy]-2,2-bis[2-(prop-2-enoylamino)ethoxymethyl]propoxy]methyl]-2-[2-(prop-2-enoylamino)ethoxymethyl]propoxy]ethyl]propanamide.
What is the SMILES notation for N-[2-[3-[2-(prop-2-enoylamino)ethoxy]-2-[[3-[2-(prop-2-enoylamino)ethoxy]-2,2-bis[2-(prop-2-enoylamino)ethoxymethyl]propoxy]methyl]-2-[2-(prop-2-enoylamino)ethoxymethyl]propoxy]ethyl]propanamide?
The canonical SMILES for N-[2-[3-[2-(prop-2-enoylamino)ethoxy]-2-[[3-[2-(prop-2-enoylamino)ethoxy]-2,2-bis[2-(prop-2-enoylamino)ethoxymethyl]propoxy]methyl]-2-[2-(prop-2-enoylamino)ethoxymethyl]propoxy]ethyl]propanamide is C=CC(=O)NCCOCC(COCCNC(=O)C=C)(COCCNC(=O)C=C)COCC(COCCNC(=O)C=C)(COCCNC(=O)C=C)COCCNC(=O)CC.
What is the InChIKey of N-[2-[3-[2-(prop-2-enoylamino)ethoxy]-2-[[3-[2-(prop-2-enoylamino)ethoxy]-2,2-bis[2-(prop-2-enoylamino)ethoxymethyl]propoxy]methyl]-2-[2-(prop-2-enoylamino)ethoxymethyl]propoxy]ethyl]propanamide?
The InChIKey is AWRIVEIIRCVHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H66N6O13/c1-7-33(47)41-13-19-53-25-39(26-54-20-14-42-34(48)8-2,27-55-21-15-43-35(49)9-3)31-59-32-40(28-56-22-16-44-36(50)10-4,29-57-23-17-45-37(51)11-5)30-58-24-18-46-38(52)12-6/h7-11H,1-5,12-32H2,6H3,(H,41,47)(H,42,48)(H,43,49)(H,44,50)(H,45,51)(H,46,52).
What are the key properties of N-[2-[3-[2-(prop-2-enoylamino)ethoxy]-2-[[3-[2-(prop-2-enoylamino)ethoxy]-2,2-bis[2-(prop-2-enoylamino)ethoxymethyl]propoxy]methyl]-2-[2-(prop-2-enoylamino)ethoxymethyl]propoxy]ethyl]propanamide?
N-[2-[3-[2-(prop-2-enoylamino)ethoxy]-2-[[3-[2-(prop-2-enoylamino)ethoxy]-2,2-bis[2-(prop-2-enoylamino)ethoxymethyl]propoxy]methyl]-2-[2-(prop-2-enoylamino)ethoxymethyl]propoxy]ethyl]propanamide has a molecular weight of 839.00 g/mol, XLogP of -0.89, 40 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[2-(prop-2-enoylamino)ethoxy]-2-[[3-[2-(prop-2-enoylamino)ethoxy]-2,2-bis[2-(prop-2-enoylamino)ethoxymethyl]propoxy]methyl]-2-[2-(prop-2-enoylamino)ethoxymethyl]propoxy]ethyl]propanamide is sourced from PubChem (CID 58163413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).