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]prop-2-enamide

C40H64N6O13 — CID 58980471

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]prop-2-enamide
SMILESC=CC(=O)NCCOCC(COCCNC(=O)C=C)(COCCNC(=O)C=C)COCC(COCCNC(=O)C=C)(COCCNC(=O)C=C)COCCNC(=O)C=C
InChIInChI=1S/C40H64N6O13/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/h7-12H,1-6,13-32H2,(H,41,47)(H,42,48)(H,43,49)(H,44,50)(H,45,51)(H,46,52)
InChIKeyVIECBYGTSKEJQJ-UHFFFAOYSA-N
MW836.98 g/mol
LogP-1.11
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]prop-2-enamide

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]prop-2-enamide (PubChem CID 58980471) has the molecular formula C40H64N6O13 and a molecular weight of 836.98 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]prop-2-enamide.

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]prop-2-enamide
PubChem CID58980471
Molecular FormulaC40H64N6O13
Molecular Weight836.98 g/mol
Exact Mass836.45
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]prop-2-enamide
SMILESC=CC(=O)NCCOCC(COCCNC(=O)C=C)(COCCNC(=O)C=C)COCC(COCCNC(=O)C=C)(COCCNC(=O)C=C)COCCNC(=O)C=C
InChIInChI=1S/C40H64N6O13/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/h7-12H,1-6,13-32H2,(H,41,47)(H,42,48)(H,43,49)(H,44,50)(H,45,51)(H,46,52)
InChIKeyVIECBYGTSKEJQJ-UHFFFAOYSA-N
XLogP-1.11
TPSA239.21 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds40
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.98
LogP ≤ 5-1.11
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]prop-2-enamide?
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]prop-2-enamide (CID 58980471) 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]prop-2-enamide.
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]prop-2-enamide?
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]prop-2-enamide is C=CC(=O)NCCOCC(COCCNC(=O)C=C)(COCCNC(=O)C=C)COCC(COCCNC(=O)C=C)(COCCNC(=O)C=C)COCCNC(=O)C=C.
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]prop-2-enamide?
The InChIKey is VIECBYGTSKEJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H64N6O13/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/h7-12H,1-6,13-32H2,(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]prop-2-enamide?
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]prop-2-enamide has a molecular weight of 836.98 g/mol, XLogP of -1.11, 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]prop-2-enamide is sourced from PubChem (CID 58980471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).