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

C30H53N3O12 — CID 58444873

IUPACN-[[4-[2,2-bis[[4-hydroxy-3-[(prop-2-enoylamino)methoxy]butoxy]methyl]butoxy]-2-hydroxybutoxy]methyl]prop-2-enamide
SMILESC=CC(=O)NCOCC(O)CCOCC(CC)(COCCC(CO)OCNC(=O)C=C)COCCC(CO)OCNC(=O)C=C
InChIInChI=1S/C30H53N3O12/c1-5-27(37)31-21-43-17-24(36)9-12-40-18-30(8-4,19-41-13-10-25(15-34)44-22-32-28(38)6-2)20-42-14-11-26(16-35)45-23-33-29(39)7-3/h5-7,24-26,34-36H,1-3,8-23H2,4H3,(H,31,37)(H,32,38)(H,33,39)
InChIKeyCDZBYZSLJILLMS-UHFFFAOYSA-N
MW647.76 g/mol
LogP-0.49
Rot. Bonds31

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

N-[[4-[2,2-bis[[4-hydroxy-3-[(prop-2-enoylamino)methoxy]butoxy]methyl]butoxy]-2-hydroxybutoxy]methyl]prop-2-enamide (PubChem CID 58444873) has the molecular formula C30H53N3O12 and a molecular weight of 647.76 g/mol. Its IUPAC name is N-[[4-[2,2-bis[[4-hydroxy-3-[(prop-2-enoylamino)methoxy]butoxy]methyl]butoxy]-2-hydroxybutoxy]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[4-[2,2-bis[[4-hydroxy-3-[(prop-2-enoylamino)methoxy]butoxy]methyl]butoxy]-2-hydroxybutoxy]methyl]prop-2-enamide
PubChem CID58444873
Molecular FormulaC30H53N3O12
Molecular Weight647.76 g/mol
Exact Mass647.36
IUPAC NameN-[[4-[2,2-bis[[4-hydroxy-3-[(prop-2-enoylamino)methoxy]butoxy]methyl]butoxy]-2-hydroxybutoxy]methyl]prop-2-enamide
SMILESC=CC(=O)NCOCC(O)CCOCC(CC)(COCCC(CO)OCNC(=O)C=C)COCCC(CO)OCNC(=O)C=C
InChIInChI=1S/C30H53N3O12/c1-5-27(37)31-21-43-17-24(36)9-12-40-18-30(8-4,19-41-13-10-25(15-34)44-22-32-28(38)6-2)20-42-14-11-26(16-35)45-23-33-29(39)7-3/h5-7,24-26,34-36H,1-3,8-23H2,4H3,(H,31,37)(H,32,38)(H,33,39)
InChIKeyCDZBYZSLJILLMS-UHFFFAOYSA-N
XLogP-0.49
TPSA203.37 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds31
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500647.76
LogP ≤ 5-0.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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[[4-hydroxy-3-[(prop-2-enoylamino)methoxy]butoxy]methyl]butoxy]-2-hydroxybutoxy]methyl]prop-2-enamide?
The IUPAC name of N-[[4-[2,2-bis[[4-hydroxy-3-[(prop-2-enoylamino)methoxy]butoxy]methyl]butoxy]-2-hydroxybutoxy]methyl]prop-2-enamide (CID 58444873) is N-[[4-[2,2-bis[[4-hydroxy-3-[(prop-2-enoylamino)methoxy]butoxy]methyl]butoxy]-2-hydroxybutoxy]methyl]prop-2-enamide.
What is the SMILES notation for N-[[4-[2,2-bis[[4-hydroxy-3-[(prop-2-enoylamino)methoxy]butoxy]methyl]butoxy]-2-hydroxybutoxy]methyl]prop-2-enamide?
The canonical SMILES for N-[[4-[2,2-bis[[4-hydroxy-3-[(prop-2-enoylamino)methoxy]butoxy]methyl]butoxy]-2-hydroxybutoxy]methyl]prop-2-enamide is C=CC(=O)NCOCC(O)CCOCC(CC)(COCCC(CO)OCNC(=O)C=C)COCCC(CO)OCNC(=O)C=C.
What is the InChIKey of N-[[4-[2,2-bis[[4-hydroxy-3-[(prop-2-enoylamino)methoxy]butoxy]methyl]butoxy]-2-hydroxybutoxy]methyl]prop-2-enamide?
The InChIKey is CDZBYZSLJILLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H53N3O12/c1-5-27(37)31-21-43-17-24(36)9-12-40-18-30(8-4,19-41-13-10-25(15-34)44-22-32-28(38)6-2)20-42-14-11-26(16-35)45-23-33-29(39)7-3/h5-7,24-26,34-36H,1-3,8-23H2,4H3,(H,31,37)(H,32,38)(H,33,39).
What are the key properties of N-[[4-[2,2-bis[[4-hydroxy-3-[(prop-2-enoylamino)methoxy]butoxy]methyl]butoxy]-2-hydroxybutoxy]methyl]prop-2-enamide?
N-[[4-[2,2-bis[[4-hydroxy-3-[(prop-2-enoylamino)methoxy]butoxy]methyl]butoxy]-2-hydroxybutoxy]methyl]prop-2-enamide has a molecular weight of 647.76 g/mol, XLogP of -0.49, 31 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2,2-bis[[4-hydroxy-3-[(prop-2-enoylamino)methoxy]butoxy]methyl]butoxy]-2-hydroxybutoxy]methyl]prop-2-enamide is sourced from PubChem (CID 58444873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).