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

C30H53N3O11 — CID 89419679

IUPACN-[4-[2,2-bis[[3-hydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]butoxy]butoxymethyl]prop-2-enamide
SMILESC=CC(=O)NCOCCCCOCC(CC)(COCCC(O)COCNC(=O)C=C)COCCC(O)COCNC(=O)C=C
InChIInChI=1S/C30H53N3O11/c1-5-27(36)31-22-42-14-10-9-13-39-19-30(8-4,20-40-15-11-25(34)17-43-23-32-28(37)6-2)21-41-16-12-26(35)18-44-24-33-29(38)7-3/h5-7,25-26,34-35H,1-3,8-24H2,4H3,(H,31,36)(H,32,37)(H,33,38)
InChIKeyUHQJWJSDWBYVEJ-UHFFFAOYSA-N
MW631.76 g/mol
LogP0.54
Rot. Bonds31

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

N-[4-[2,2-bis[[3-hydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]butoxy]butoxymethyl]prop-2-enamide (PubChem CID 89419679) has the molecular formula C30H53N3O11 and a molecular weight of 631.76 g/mol. Its IUPAC name is N-[4-[2,2-bis[[3-hydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]butoxy]butoxymethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[2,2-bis[[3-hydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]butoxy]butoxymethyl]prop-2-enamide
PubChem CID89419679
Molecular FormulaC30H53N3O11
Molecular Weight631.76 g/mol
Exact Mass631.37
IUPAC NameN-[4-[2,2-bis[[3-hydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]butoxy]butoxymethyl]prop-2-enamide
SMILESC=CC(=O)NCOCCCCOCC(CC)(COCCC(O)COCNC(=O)C=C)COCCC(O)COCNC(=O)C=C
InChIInChI=1S/C30H53N3O11/c1-5-27(36)31-22-42-14-10-9-13-39-19-30(8-4,20-40-15-11-25(34)17-43-23-32-28(37)6-2)21-41-16-12-26(35)18-44-24-33-29(38)7-3/h5-7,25-26,34-35H,1-3,8-24H2,4H3,(H,31,36)(H,32,37)(H,33,38)
InChIKeyUHQJWJSDWBYVEJ-UHFFFAOYSA-N
XLogP0.54
TPSA183.14 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds31
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.76
LogP ≤ 50.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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-[4-[2,2-bis[[3-hydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]butoxy]butoxymethyl]prop-2-enamide?
The IUPAC name of N-[4-[2,2-bis[[3-hydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]butoxy]butoxymethyl]prop-2-enamide (CID 89419679) is N-[4-[2,2-bis[[3-hydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]butoxy]butoxymethyl]prop-2-enamide.
What is the SMILES notation for N-[4-[2,2-bis[[3-hydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]butoxy]butoxymethyl]prop-2-enamide?
The canonical SMILES for N-[4-[2,2-bis[[3-hydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]butoxy]butoxymethyl]prop-2-enamide is C=CC(=O)NCOCCCCOCC(CC)(COCCC(O)COCNC(=O)C=C)COCCC(O)COCNC(=O)C=C.
What is the InChIKey of N-[4-[2,2-bis[[3-hydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]butoxy]butoxymethyl]prop-2-enamide?
The InChIKey is UHQJWJSDWBYVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H53N3O11/c1-5-27(36)31-22-42-14-10-9-13-39-19-30(8-4,20-40-15-11-25(34)17-43-23-32-28(37)6-2)21-41-16-12-26(35)18-44-24-33-29(38)7-3/h5-7,25-26,34-35H,1-3,8-24H2,4H3,(H,31,36)(H,32,37)(H,33,38).
What are the key properties of N-[4-[2,2-bis[[3-hydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]butoxy]butoxymethyl]prop-2-enamide?
N-[4-[2,2-bis[[3-hydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]butoxy]butoxymethyl]prop-2-enamide has a molecular weight of 631.76 g/mol, XLogP of 0.54, 31 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2,2-bis[[3-hydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]butoxy]butoxymethyl]prop-2-enamide is sourced from PubChem (CID 89419679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).