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

C30H48N2O9 — CID 157227939

IUPACN-[[2-(3-oxopent-4-enoxymethyl)-2-[[2-(3-oxopent-4-enoxymethyl)-2-[(prop-2-enoylamino)methoxymethyl]butoxy]methyl]butoxy]methyl]prop-2-enamide
SMILESC=CC(=O)CCOCC(CC)(COCNC(=O)C=C)COCC(CC)(COCCC(=O)C=C)COCNC(=O)C=C
InChIInChI=1S/C30H48N2O9/c1-7-25(33)13-15-37-17-29(11-5,21-40-23-31-27(35)9-3)19-39-20-30(12-6,18-38-16-14-26(34)8-2)22-41-24-32-28(36)10-4/h7-10H,1-4,11-24H2,5-6H3,(H,31,35)(H,32,36)
InChIKeyATTLGAXWTRXYNK-UHFFFAOYSA-N
MW580.72 g/mol
LogP2.67
Rot. Bonds28

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

N-[[2-(3-oxopent-4-enoxymethyl)-2-[[2-(3-oxopent-4-enoxymethyl)-2-[(prop-2-enoylamino)methoxymethyl]butoxy]methyl]butoxy]methyl]prop-2-enamide (PubChem CID 157227939) has the molecular formula C30H48N2O9 and a molecular weight of 580.72 g/mol. Its IUPAC name is N-[[2-(3-oxopent-4-enoxymethyl)-2-[[2-(3-oxopent-4-enoxymethyl)-2-[(prop-2-enoylamino)methoxymethyl]butoxy]methyl]butoxy]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[2-(3-oxopent-4-enoxymethyl)-2-[[2-(3-oxopent-4-enoxymethyl)-2-[(prop-2-enoylamino)methoxymethyl]butoxy]methyl]butoxy]methyl]prop-2-enamide
PubChem CID157227939
Molecular FormulaC30H48N2O9
Molecular Weight580.72 g/mol
Exact Mass580.34
IUPAC NameN-[[2-(3-oxopent-4-enoxymethyl)-2-[[2-(3-oxopent-4-enoxymethyl)-2-[(prop-2-enoylamino)methoxymethyl]butoxy]methyl]butoxy]methyl]prop-2-enamide
SMILESC=CC(=O)CCOCC(CC)(COCNC(=O)C=C)COCC(CC)(COCCC(=O)C=C)COCNC(=O)C=C
InChIInChI=1S/C30H48N2O9/c1-7-25(33)13-15-37-17-29(11-5,21-40-23-31-27(35)9-3)19-39-20-30(12-6,18-38-16-14-26(34)8-2)22-41-24-32-28(36)10-4/h7-10H,1-4,11-24H2,5-6H3,(H,31,35)(H,32,36)
InChIKeyATTLGAXWTRXYNK-UHFFFAOYSA-N
XLogP2.67
TPSA138.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds28
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.72
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

Analyze N-[[2-(3-oxopent-4-enoxymethyl)-2-[[2-(3-oxopent-4-enoxymethyl)-2-[(prop-2-enoylamino)methoxymethyl]butoxy]methyl]butoxy]methyl]prop-2-enamide with MolForge

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Related Compounds

CID 58454467
CID 58454467
N-[4-[2,2-bis[4-[(prop-2-enoylamino)methoxy]butoxymethyl]butoxy]butoxymethyl]prop-2-enamide
CID 88891801
N-[[2-[2,2-bis[(prop-2-enoylamino)methoxymethyl]butoxymethyl]-2-[(prop-2-enoylamino)methoxymethyl]butoxy]methyl]prop-2-enamide
CID 134535034
N-[[2-(3-oxopent-4-enoxymethyl)-3-[(prop-2-enoylamino)methoxy]-2-[(prop-2-enoylamino)methoxymethyl]propoxy]methyl]prop-2-enamide
CID 158744180

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-oxopent-4-enoxymethyl)-2-[[2-(3-oxopent-4-enoxymethyl)-2-[(prop-2-enoylamino)methoxymethyl]butoxy]methyl]butoxy]methyl]prop-2-enamide?
The IUPAC name of N-[[2-(3-oxopent-4-enoxymethyl)-2-[[2-(3-oxopent-4-enoxymethyl)-2-[(prop-2-enoylamino)methoxymethyl]butoxy]methyl]butoxy]methyl]prop-2-enamide (CID 157227939) is N-[[2-(3-oxopent-4-enoxymethyl)-2-[[2-(3-oxopent-4-enoxymethyl)-2-[(prop-2-enoylamino)methoxymethyl]butoxy]methyl]butoxy]methyl]prop-2-enamide.
What is the SMILES notation for N-[[2-(3-oxopent-4-enoxymethyl)-2-[[2-(3-oxopent-4-enoxymethyl)-2-[(prop-2-enoylamino)methoxymethyl]butoxy]methyl]butoxy]methyl]prop-2-enamide?
The canonical SMILES for N-[[2-(3-oxopent-4-enoxymethyl)-2-[[2-(3-oxopent-4-enoxymethyl)-2-[(prop-2-enoylamino)methoxymethyl]butoxy]methyl]butoxy]methyl]prop-2-enamide is C=CC(=O)CCOCC(CC)(COCNC(=O)C=C)COCC(CC)(COCCC(=O)C=C)COCNC(=O)C=C.
What is the InChIKey of N-[[2-(3-oxopent-4-enoxymethyl)-2-[[2-(3-oxopent-4-enoxymethyl)-2-[(prop-2-enoylamino)methoxymethyl]butoxy]methyl]butoxy]methyl]prop-2-enamide?
The InChIKey is ATTLGAXWTRXYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N2O9/c1-7-25(33)13-15-37-17-29(11-5,21-40-23-31-27(35)9-3)19-39-20-30(12-6,18-38-16-14-26(34)8-2)22-41-24-32-28(36)10-4/h7-10H,1-4,11-24H2,5-6H3,(H,31,35)(H,32,36).
What are the key properties of N-[[2-(3-oxopent-4-enoxymethyl)-2-[[2-(3-oxopent-4-enoxymethyl)-2-[(prop-2-enoylamino)methoxymethyl]butoxy]methyl]butoxy]methyl]prop-2-enamide?
N-[[2-(3-oxopent-4-enoxymethyl)-2-[[2-(3-oxopent-4-enoxymethyl)-2-[(prop-2-enoylamino)methoxymethyl]butoxy]methyl]butoxy]methyl]prop-2-enamide has a molecular weight of 580.72 g/mol, XLogP of 2.67, 28 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-oxopent-4-enoxymethyl)-2-[[2-(3-oxopent-4-enoxymethyl)-2-[(prop-2-enoylamino)methoxymethyl]butoxy]methyl]butoxy]methyl]prop-2-enamide is sourced from PubChem (CID 157227939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).