N-[[4-[2,2-bis[[3-hydroxy-4-[(propanoylamino)methoxy]butoxy]methyl]butoxy]-2-hydroxybutoxy]methyl]propanamide

C30H59N3O12 — CID 88530469

IUPACN-[[4-[2,2-bis[[3-hydroxy-4-[(propanoylamino)methoxy]butoxy]methyl]butoxy]-2-hydroxybutoxy]methyl]propanamide
SMILESCCC(=O)NCOCC(O)CCOCC(CC)(COCCC(O)COCNC(=O)CC)COCCC(O)COCNC(=O)CC
InChIInChI=1S/C30H59N3O12/c1-5-27(37)31-21-43-15-24(34)9-12-40-18-30(8-4,19-41-13-10-25(35)16-44-22-32-28(38)6-2)20-42-14-11-26(36)17-45-23-33-29(39)7-3/h24-26,34-36H,5-23H2,1-4H3,(H,31,37)(H,32,38)(H,33,39)
InChIKeyOFFMETXJUQSQQF-UHFFFAOYSA-N
MW653.81 g/mol
LogP0.19
Rot. Bonds31

About N-[[4-[2,2-bis[[3-hydroxy-4-[(propanoylamino)methoxy]butoxy]methyl]butoxy]-2-hydroxybutoxy]methyl]propanamide

N-[[4-[2,2-bis[[3-hydroxy-4-[(propanoylamino)methoxy]butoxy]methyl]butoxy]-2-hydroxybutoxy]methyl]propanamide (PubChem CID 88530469) has the molecular formula C30H59N3O12 and a molecular weight of 653.81 g/mol. Its IUPAC name is N-[[4-[2,2-bis[[3-hydroxy-4-[(propanoylamino)methoxy]butoxy]methyl]butoxy]-2-hydroxybutoxy]methyl]propanamide.

Molecular Properties

Compound NameN-[[4-[2,2-bis[[3-hydroxy-4-[(propanoylamino)methoxy]butoxy]methyl]butoxy]-2-hydroxybutoxy]methyl]propanamide
PubChem CID88530469
Molecular FormulaC30H59N3O12
Molecular Weight653.81 g/mol
Exact Mass653.41
IUPAC NameN-[[4-[2,2-bis[[3-hydroxy-4-[(propanoylamino)methoxy]butoxy]methyl]butoxy]-2-hydroxybutoxy]methyl]propanamide
SMILESCCC(=O)NCOCC(O)CCOCC(CC)(COCCC(O)COCNC(=O)CC)COCCC(O)COCNC(=O)CC
InChIInChI=1S/C30H59N3O12/c1-5-27(37)31-21-43-15-24(34)9-12-40-18-30(8-4,19-41-13-10-25(35)16-44-22-32-28(38)6-2)20-42-14-11-26(36)17-45-23-33-29(39)7-3/h24-26,34-36H,5-23H2,1-4H3,(H,31,37)(H,32,38)(H,33,39)
InChIKeyOFFMETXJUQSQQF-UHFFFAOYSA-N
XLogP0.19
TPSA203.37 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds31
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500653.81
LogP ≤ 50.19
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[2,2-bis[[3-hydroxy-4-[(propanoylamino)methoxy]butoxy]methyl]butoxy]-2-hydroxybutoxy]methyl]propanamide?
The IUPAC name of N-[[4-[2,2-bis[[3-hydroxy-4-[(propanoylamino)methoxy]butoxy]methyl]butoxy]-2-hydroxybutoxy]methyl]propanamide (CID 88530469) is N-[[4-[2,2-bis[[3-hydroxy-4-[(propanoylamino)methoxy]butoxy]methyl]butoxy]-2-hydroxybutoxy]methyl]propanamide.
What is the SMILES notation for N-[[4-[2,2-bis[[3-hydroxy-4-[(propanoylamino)methoxy]butoxy]methyl]butoxy]-2-hydroxybutoxy]methyl]propanamide?
The canonical SMILES for N-[[4-[2,2-bis[[3-hydroxy-4-[(propanoylamino)methoxy]butoxy]methyl]butoxy]-2-hydroxybutoxy]methyl]propanamide is CCC(=O)NCOCC(O)CCOCC(CC)(COCCC(O)COCNC(=O)CC)COCCC(O)COCNC(=O)CC.
What is the InChIKey of N-[[4-[2,2-bis[[3-hydroxy-4-[(propanoylamino)methoxy]butoxy]methyl]butoxy]-2-hydroxybutoxy]methyl]propanamide?
The InChIKey is OFFMETXJUQSQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H59N3O12/c1-5-27(37)31-21-43-15-24(34)9-12-40-18-30(8-4,19-41-13-10-25(35)16-44-22-32-28(38)6-2)20-42-14-11-26(36)17-45-23-33-29(39)7-3/h24-26,34-36H,5-23H2,1-4H3,(H,31,37)(H,32,38)(H,33,39).
What are the key properties of N-[[4-[2,2-bis[[3-hydroxy-4-[(propanoylamino)methoxy]butoxy]methyl]butoxy]-2-hydroxybutoxy]methyl]propanamide?
N-[[4-[2,2-bis[[3-hydroxy-4-[(propanoylamino)methoxy]butoxy]methyl]butoxy]-2-hydroxybutoxy]methyl]propanamide has a molecular weight of 653.81 g/mol, XLogP of 0.19, 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[[3-hydroxy-4-[(propanoylamino)methoxy]butoxy]methyl]butoxy]-2-hydroxybutoxy]methyl]propanamide is sourced from PubChem (CID 88530469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).