N-[[2-hydroxy-4-[2-[[3-hydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]-2-methylbutoxy]butoxy]methyl]prop-2-enamide

C22H40N2O8 — CID 89417208

IUPACN-[[2-hydroxy-4-[2-[[3-hydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]-2-methylbutoxy]butoxy]methyl]prop-2-enamide
SMILESC=CC(=O)NCOCC(O)CCOCC(C)(CC)COCCC(O)COCNC(=O)C=C
InChIInChI=1S/C22H40N2O8/c1-5-20(27)23-16-31-12-18(25)8-10-29-14-22(4,7-3)15-30-11-9-19(26)13-32-17-24-21(28)6-2/h5-6,18-19,25-26H,1-2,7-17H2,3-4H3,(H,23,27)(H,24,28)
InChIKeyPBWVCHLZZBGTCR-UHFFFAOYSA-N
MW460.57 g/mol
LogP0.49
Rot. Bonds21

About N-[[2-hydroxy-4-[2-[[3-hydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]-2-methylbutoxy]butoxy]methyl]prop-2-enamide

N-[[2-hydroxy-4-[2-[[3-hydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]-2-methylbutoxy]butoxy]methyl]prop-2-enamide (PubChem CID 89417208) has the molecular formula C22H40N2O8 and a molecular weight of 460.57 g/mol. Its IUPAC name is N-[[2-hydroxy-4-[2-[[3-hydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]-2-methylbutoxy]butoxy]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[2-hydroxy-4-[2-[[3-hydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]-2-methylbutoxy]butoxy]methyl]prop-2-enamide
PubChem CID89417208
Molecular FormulaC22H40N2O8
Molecular Weight460.57 g/mol
Exact Mass460.28
IUPAC NameN-[[2-hydroxy-4-[2-[[3-hydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]-2-methylbutoxy]butoxy]methyl]prop-2-enamide
SMILESC=CC(=O)NCOCC(O)CCOCC(C)(CC)COCCC(O)COCNC(=O)C=C
InChIInChI=1S/C22H40N2O8/c1-5-20(27)23-16-31-12-18(25)8-10-29-14-22(4,7-3)15-30-11-9-19(26)13-32-17-24-21(28)6-2/h5-6,18-19,25-26H,1-2,7-17H2,3-4H3,(H,23,27)(H,24,28)
InChIKeyPBWVCHLZZBGTCR-UHFFFAOYSA-N
XLogP0.49
TPSA135.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 50.49
H-Bond Donors ≤ 54
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-hydroxy-4-[2-[[3-hydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]-2-methylbutoxy]butoxy]methyl]prop-2-enamide?
The IUPAC name of N-[[2-hydroxy-4-[2-[[3-hydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]-2-methylbutoxy]butoxy]methyl]prop-2-enamide (CID 89417208) is N-[[2-hydroxy-4-[2-[[3-hydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]-2-methylbutoxy]butoxy]methyl]prop-2-enamide.
What is the SMILES notation for N-[[2-hydroxy-4-[2-[[3-hydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]-2-methylbutoxy]butoxy]methyl]prop-2-enamide?
The canonical SMILES for N-[[2-hydroxy-4-[2-[[3-hydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]-2-methylbutoxy]butoxy]methyl]prop-2-enamide is C=CC(=O)NCOCC(O)CCOCC(C)(CC)COCCC(O)COCNC(=O)C=C.
What is the InChIKey of N-[[2-hydroxy-4-[2-[[3-hydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]-2-methylbutoxy]butoxy]methyl]prop-2-enamide?
The InChIKey is PBWVCHLZZBGTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2O8/c1-5-20(27)23-16-31-12-18(25)8-10-29-14-22(4,7-3)15-30-11-9-19(26)13-32-17-24-21(28)6-2/h5-6,18-19,25-26H,1-2,7-17H2,3-4H3,(H,23,27)(H,24,28).
What are the key properties of N-[[2-hydroxy-4-[2-[[3-hydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]-2-methylbutoxy]butoxy]methyl]prop-2-enamide?
N-[[2-hydroxy-4-[2-[[3-hydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]-2-methylbutoxy]butoxy]methyl]prop-2-enamide has a molecular weight of 460.57 g/mol, XLogP of 0.49, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-hydroxy-4-[2-[[3-hydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]-2-methylbutoxy]butoxy]methyl]prop-2-enamide is sourced from PubChem (CID 89417208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).