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

C21H30N2O4 — CID 74223568

IUPACN-[(2S,3R)-3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide
SMILESCCCCCCCCNC(=O)[C@@H](NC(=O)c1cc2ccccc2o1)[C@@H](C)O
InChIInChI=1S/C21H30N2O4/c1-3-4-5-6-7-10-13-22-21(26)19(15(2)24)23-20(25)18-14-16-11-8-9-12-17(16)27-18/h8-9,11-12,14-15,19,24H,3-7,10,13H2,1-2H3,(H,22,26)(H,23,25)/t15-,19+/m1/s1
InChIKeyVXPDITAXMDWBTP-BEFAXECRSA-N
MW374.48 g/mol
LogP3.39
Rot. Bonds11

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

N-[(2S,3R)-3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 74223568) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide
PubChem CID74223568
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC NameN-[(2S,3R)-3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide
SMILESCCCCCCCCNC(=O)[C@@H](NC(=O)c1cc2ccccc2o1)[C@@H](C)O
InChIInChI=1S/C21H30N2O4/c1-3-4-5-6-7-10-13-22-21(26)19(15(2)24)23-20(25)18-14-16-11-8-9-12-17(16)27-18/h8-9,11-12,14-15,19,24H,3-7,10,13H2,1-2H3,(H,22,26)(H,23,25)/t15-,19+/m1/s1
InChIKeyVXPDITAXMDWBTP-BEFAXECRSA-N
XLogP3.39
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.39
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-(octylamino)-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide (CID 74223568) is N-[(2S,3R)-3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide is CCCCCCCCNC(=O)[C@@H](NC(=O)c1cc2ccccc2o1)[C@@H](C)O.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide?
The InChIKey is VXPDITAXMDWBTP-BEFAXECRSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-3-4-5-6-7-10-13-22-21(26)19(15(2)24)23-20(25)18-14-16-11-8-9-12-17(16)27-18/h8-9,11-12,14-15,19,24H,3-7,10,13H2,1-2H3,(H,22,26)(H,23,25)/t15-,19+/m1/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide?
N-[(2S,3R)-3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 374.48 g/mol, XLogP of 3.39, 11 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-(octylamino)-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 74223568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).