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

C25H38N2O4 — CID 74223504

IUPACN-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide
SMILESCCCCCCCCCCCCNC(=O)[C@@H](NC(=O)c1cc2ccccc2o1)[C@@H](C)O
InChIInChI=1S/C25H38N2O4/c1-3-4-5-6-7-8-9-10-11-14-17-26-25(30)23(19(2)28)27-24(29)22-18-20-15-12-13-16-21(20)31-22/h12-13,15-16,18-19,23,28H,3-11,14,17H2,1-2H3,(H,26,30)(H,27,29)/t19-,23+/m1/s1
InChIKeyRJLDIYPPPQYSAQ-XXBNENTESA-N
MW430.59 g/mol
LogP4.95
Rot. Bonds15

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

N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 74223504) has the molecular formula C25H38N2O4 and a molecular weight of 430.59 g/mol. Its IUPAC name is N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide
PubChem CID74223504
Molecular FormulaC25H38N2O4
Molecular Weight430.59 g/mol
Exact Mass430.28
IUPAC NameN-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide
SMILESCCCCCCCCCCCCNC(=O)[C@@H](NC(=O)c1cc2ccccc2o1)[C@@H](C)O
InChIInChI=1S/C25H38N2O4/c1-3-4-5-6-7-8-9-10-11-14-17-26-25(30)23(19(2)28)27-24(29)22-18-20-15-12-13-16-21(20)31-22/h12-13,15-16,18-19,23,28H,3-11,14,17H2,1-2H3,(H,26,30)(H,27,29)/t19-,23+/m1/s1
InChIKeyRJLDIYPPPQYSAQ-XXBNENTESA-N
XLogP4.95
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 54.95
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)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide (CID 74223504) is N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide is CCCCCCCCCCCCNC(=O)[C@@H](NC(=O)c1cc2ccccc2o1)[C@@H](C)O.
What is the InChIKey of N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide?
The InChIKey is RJLDIYPPPQYSAQ-XXBNENTESA-N. The full InChI is InChI=1S/C25H38N2O4/c1-3-4-5-6-7-8-9-10-11-14-17-26-25(30)23(19(2)28)27-24(29)22-18-20-15-12-13-16-21(20)31-22/h12-13,15-16,18-19,23,28H,3-11,14,17H2,1-2H3,(H,26,30)(H,27,29)/t19-,23+/m1/s1.
What are the key properties of N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide?
N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 430.59 g/mol, XLogP of 4.95, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 74223504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).