N-[(2S,3R)-3-hydroxy-1-(octadecylamino)-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide

C31H50N2O4 — CID 74223565

IUPACN-[(2S,3R)-3-hydroxy-1-(octadecylamino)-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)[C@@H](NC(=O)c1cc2ccccc2o1)[C@@H](C)O
InChIInChI=1S/C31H50N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-32-31(36)29(25(2)34)33-30(35)28-24-26-21-18-19-22-27(26)37-28/h18-19,21-22,24-25,29,34H,3-17,20,23H2,1-2H3,(H,32,36)(H,33,35)/t25-,29+/m1/s1
InChIKeyZMRIGWJRLVQKRN-IRPSRAIASA-N
MW514.75 g/mol
LogP7.29
Rot. Bonds21

About N-[(2S,3R)-3-hydroxy-1-(octadecylamino)-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide

N-[(2S,3R)-3-hydroxy-1-(octadecylamino)-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 74223565) has the molecular formula C31H50N2O4 and a molecular weight of 514.75 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-(octadecylamino)-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-(octadecylamino)-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide
PubChem CID74223565
Molecular FormulaC31H50N2O4
Molecular Weight514.75 g/mol
Exact Mass514.38
IUPAC NameN-[(2S,3R)-3-hydroxy-1-(octadecylamino)-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)[C@@H](NC(=O)c1cc2ccccc2o1)[C@@H](C)O
InChIInChI=1S/C31H50N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-32-31(36)29(25(2)34)33-30(35)28-24-26-21-18-19-22-27(26)37-28/h18-19,21-22,24-25,29,34H,3-17,20,23H2,1-2H3,(H,32,36)(H,33,35)/t25-,29+/m1/s1
InChIKeyZMRIGWJRLVQKRN-IRPSRAIASA-N
XLogP7.29
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.75
LogP ≤ 57.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-1-(octadecylamino)-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-1-(octadecylamino)-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide (CID 74223565) is N-[(2S,3R)-3-hydroxy-1-(octadecylamino)-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-(octadecylamino)-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-(octadecylamino)-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide is CCCCCCCCCCCCCCCCCCNC(=O)[C@@H](NC(=O)c1cc2ccccc2o1)[C@@H](C)O.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-(octadecylamino)-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide?
The InChIKey is ZMRIGWJRLVQKRN-IRPSRAIASA-N. The full InChI is InChI=1S/C31H50N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-32-31(36)29(25(2)34)33-30(35)28-24-26-21-18-19-22-27(26)37-28/h18-19,21-22,24-25,29,34H,3-17,20,23H2,1-2H3,(H,32,36)(H,33,35)/t25-,29+/m1/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-1-(octadecylamino)-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide?
N-[(2S,3R)-3-hydroxy-1-(octadecylamino)-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 514.75 g/mol, XLogP of 7.29, 21 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-1-(octadecylamino)-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 74223565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).