N-[[2-(3-oxopent-4-enoxymethyl)-3-[(prop-2-enoylamino)methoxy]-2-[(prop-2-enoylamino)methoxymethyl]propoxy]methyl]prop-2-enamide

C22H33N3O8 — CID 158744180

IUPACN-[[2-(3-oxopent-4-enoxymethyl)-3-[(prop-2-enoylamino)methoxy]-2-[(prop-2-enoylamino)methoxymethyl]propoxy]methyl]prop-2-enamide
SMILESC=CC(=O)CCOCC(COCNC(=O)C=C)(COCNC(=O)C=C)COCNC(=O)C=C
InChIInChI=1S/C22H33N3O8/c1-5-18(26)9-10-30-11-22(12-31-15-23-19(27)6-2,13-32-16-24-20(28)7-3)14-33-17-25-21(29)8-4/h5-8H,1-4,9-17H2,(H,23,27)(H,24,28)(H,25,29)
InChIKeyXESZJCQWRDLMOW-UHFFFAOYSA-N
MW467.52 g/mol
LogP-0.04
Rot. Bonds21

About N-[[2-(3-oxopent-4-enoxymethyl)-3-[(prop-2-enoylamino)methoxy]-2-[(prop-2-enoylamino)methoxymethyl]propoxy]methyl]prop-2-enamide

N-[[2-(3-oxopent-4-enoxymethyl)-3-[(prop-2-enoylamino)methoxy]-2-[(prop-2-enoylamino)methoxymethyl]propoxy]methyl]prop-2-enamide (PubChem CID 158744180) has the molecular formula C22H33N3O8 and a molecular weight of 467.52 g/mol. Its IUPAC name is N-[[2-(3-oxopent-4-enoxymethyl)-3-[(prop-2-enoylamino)methoxy]-2-[(prop-2-enoylamino)methoxymethyl]propoxy]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[2-(3-oxopent-4-enoxymethyl)-3-[(prop-2-enoylamino)methoxy]-2-[(prop-2-enoylamino)methoxymethyl]propoxy]methyl]prop-2-enamide
PubChem CID158744180
Molecular FormulaC22H33N3O8
Molecular Weight467.52 g/mol
Exact Mass467.23
IUPAC NameN-[[2-(3-oxopent-4-enoxymethyl)-3-[(prop-2-enoylamino)methoxy]-2-[(prop-2-enoylamino)methoxymethyl]propoxy]methyl]prop-2-enamide
SMILESC=CC(=O)CCOCC(COCNC(=O)C=C)(COCNC(=O)C=C)COCNC(=O)C=C
InChIInChI=1S/C22H33N3O8/c1-5-18(26)9-10-30-11-22(12-31-15-23-19(27)6-2,13-32-16-24-20(28)7-3)14-33-17-25-21(29)8-4/h5-8H,1-4,9-17H2,(H,23,27)(H,24,28)(H,25,29)
InChIKeyXESZJCQWRDLMOW-UHFFFAOYSA-N
XLogP-0.04
TPSA141.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-oxopent-4-enoxymethyl)-3-[(prop-2-enoylamino)methoxy]-2-[(prop-2-enoylamino)methoxymethyl]propoxy]methyl]prop-2-enamide?
The IUPAC name of N-[[2-(3-oxopent-4-enoxymethyl)-3-[(prop-2-enoylamino)methoxy]-2-[(prop-2-enoylamino)methoxymethyl]propoxy]methyl]prop-2-enamide (CID 158744180) is N-[[2-(3-oxopent-4-enoxymethyl)-3-[(prop-2-enoylamino)methoxy]-2-[(prop-2-enoylamino)methoxymethyl]propoxy]methyl]prop-2-enamide.
What is the SMILES notation for N-[[2-(3-oxopent-4-enoxymethyl)-3-[(prop-2-enoylamino)methoxy]-2-[(prop-2-enoylamino)methoxymethyl]propoxy]methyl]prop-2-enamide?
The canonical SMILES for N-[[2-(3-oxopent-4-enoxymethyl)-3-[(prop-2-enoylamino)methoxy]-2-[(prop-2-enoylamino)methoxymethyl]propoxy]methyl]prop-2-enamide is C=CC(=O)CCOCC(COCNC(=O)C=C)(COCNC(=O)C=C)COCNC(=O)C=C.
What is the InChIKey of N-[[2-(3-oxopent-4-enoxymethyl)-3-[(prop-2-enoylamino)methoxy]-2-[(prop-2-enoylamino)methoxymethyl]propoxy]methyl]prop-2-enamide?
The InChIKey is XESZJCQWRDLMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O8/c1-5-18(26)9-10-30-11-22(12-31-15-23-19(27)6-2,13-32-16-24-20(28)7-3)14-33-17-25-21(29)8-4/h5-8H,1-4,9-17H2,(H,23,27)(H,24,28)(H,25,29).
What are the key properties of N-[[2-(3-oxopent-4-enoxymethyl)-3-[(prop-2-enoylamino)methoxy]-2-[(prop-2-enoylamino)methoxymethyl]propoxy]methyl]prop-2-enamide?
N-[[2-(3-oxopent-4-enoxymethyl)-3-[(prop-2-enoylamino)methoxy]-2-[(prop-2-enoylamino)methoxymethyl]propoxy]methyl]prop-2-enamide has a molecular weight of 467.52 g/mol, XLogP of -0.04, 21 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-oxopent-4-enoxymethyl)-3-[(prop-2-enoylamino)methoxy]-2-[(prop-2-enoylamino)methoxymethyl]propoxy]methyl]prop-2-enamide is sourced from PubChem (CID 158744180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).