N-[(2S,3R)-3-hydroxy-1-oxo-1-(tetradecylamino)butan-2-yl]-1-benzofuran-2-carboxamide

C27H42N2O4 — CID 74223564

IUPACN-[(2S,3R)-3-hydroxy-1-oxo-1-(tetradecylamino)butan-2-yl]-1-benzofuran-2-carboxamide
SMILESCCCCCCCCCCCCCCNC(=O)[C@@H](NC(=O)c1cc2ccccc2o1)[C@@H](C)O
InChIInChI=1S/C27H42N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-16-19-28-27(32)25(21(2)30)29-26(31)24-20-22-17-14-15-18-23(22)33-24/h14-15,17-18,20-21,25,30H,3-13,16,19H2,1-2H3,(H,28,32)(H,29,31)/t21-,25+/m1/s1
InChIKeyFZHAETAQAOXBQA-BWKNWUBXSA-N
MW458.64 g/mol
LogP5.73
Rot. Bonds17

About N-[(2S,3R)-3-hydroxy-1-oxo-1-(tetradecylamino)butan-2-yl]-1-benzofuran-2-carboxamide

N-[(2S,3R)-3-hydroxy-1-oxo-1-(tetradecylamino)butan-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 74223564) has the molecular formula C27H42N2O4 and a molecular weight of 458.64 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-oxo-1-(tetradecylamino)butan-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-oxo-1-(tetradecylamino)butan-2-yl]-1-benzofuran-2-carboxamide
PubChem CID74223564
Molecular FormulaC27H42N2O4
Molecular Weight458.64 g/mol
Exact Mass458.31
IUPAC NameN-[(2S,3R)-3-hydroxy-1-oxo-1-(tetradecylamino)butan-2-yl]-1-benzofuran-2-carboxamide
SMILESCCCCCCCCCCCCCCNC(=O)[C@@H](NC(=O)c1cc2ccccc2o1)[C@@H](C)O
InChIInChI=1S/C27H42N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-16-19-28-27(32)25(21(2)30)29-26(31)24-20-22-17-14-15-18-23(22)33-24/h14-15,17-18,20-21,25,30H,3-13,16,19H2,1-2H3,(H,28,32)(H,29,31)/t21-,25+/m1/s1
InChIKeyFZHAETAQAOXBQA-BWKNWUBXSA-N
XLogP5.73
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.64
LogP ≤ 55.73
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-oxo-1-(tetradecylamino)butan-2-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-1-oxo-1-(tetradecylamino)butan-2-yl]-1-benzofuran-2-carboxamide (CID 74223564) is N-[(2S,3R)-3-hydroxy-1-oxo-1-(tetradecylamino)butan-2-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-oxo-1-(tetradecylamino)butan-2-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-oxo-1-(tetradecylamino)butan-2-yl]-1-benzofuran-2-carboxamide is CCCCCCCCCCCCCCNC(=O)[C@@H](NC(=O)c1cc2ccccc2o1)[C@@H](C)O.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-oxo-1-(tetradecylamino)butan-2-yl]-1-benzofuran-2-carboxamide?
The InChIKey is FZHAETAQAOXBQA-BWKNWUBXSA-N. The full InChI is InChI=1S/C27H42N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-16-19-28-27(32)25(21(2)30)29-26(31)24-20-22-17-14-15-18-23(22)33-24/h14-15,17-18,20-21,25,30H,3-13,16,19H2,1-2H3,(H,28,32)(H,29,31)/t21-,25+/m1/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-1-oxo-1-(tetradecylamino)butan-2-yl]-1-benzofuran-2-carboxamide?
N-[(2S,3R)-3-hydroxy-1-oxo-1-(tetradecylamino)butan-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 458.64 g/mol, XLogP of 5.73, 17 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-oxo-1-(tetradecylamino)butan-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 74223564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).