(2S,3S)-3-hydroxy-N-[[4-(5-octyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C22H32N4O3 — CID 45256915

IUPAC(2S,3S)-3-hydroxy-N-[[4-(5-octyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCCCCCCCCc1nc(-c2ccc(CNC(=O)[C@H]3NCC[C@@H]3O)cc2)no1
InChIInChI=1S/C22H32N4O3/c1-2-3-4-5-6-7-8-19-25-21(26-29-19)17-11-9-16(10-12-17)15-24-22(28)20-18(27)13-14-23-20/h9-12,18,20,23,27H,2-8,13-15H2,1H3,(H,24,28)/t18-,20-/m0/s1
InChIKeyDLYAQMVDDCYWQR-ICSRJNTNSA-N
MW400.52 g/mol
LogP2.98
Rot. Bonds11

About (2S,3S)-3-hydroxy-N-[[4-(5-octyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,3S)-3-hydroxy-N-[[4-(5-octyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 45256915) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is (2S,3S)-3-hydroxy-N-[[4-(5-octyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-3-hydroxy-N-[[4-(5-octyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID45256915
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name(2S,3S)-3-hydroxy-N-[[4-(5-octyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCCCCCCCCc1nc(-c2ccc(CNC(=O)[C@H]3NCC[C@@H]3O)cc2)no1
InChIInChI=1S/C22H32N4O3/c1-2-3-4-5-6-7-8-19-25-21(26-29-19)17-11-9-16(10-12-17)15-24-22(28)20-18(27)13-14-23-20/h9-12,18,20,23,27H,2-8,13-15H2,1H3,(H,24,28)/t18-,20-/m0/s1
InChIKeyDLYAQMVDDCYWQR-ICSRJNTNSA-N
XLogP2.98
TPSA100.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 (2S,3S)-3-hydroxy-N-[[4-(5-octyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S)-3-hydroxy-N-[[4-(5-octyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 45256915) is (2S,3S)-3-hydroxy-N-[[4-(5-octyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S)-3-hydroxy-N-[[4-(5-octyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S)-3-hydroxy-N-[[4-(5-octyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CCCCCCCCc1nc(-c2ccc(CNC(=O)[C@H]3NCC[C@@H]3O)cc2)no1.
What is the InChIKey of (2S,3S)-3-hydroxy-N-[[4-(5-octyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is DLYAQMVDDCYWQR-ICSRJNTNSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-2-3-4-5-6-7-8-19-25-21(26-29-19)17-11-9-16(10-12-17)15-24-22(28)20-18(27)13-14-23-20/h9-12,18,20,23,27H,2-8,13-15H2,1H3,(H,24,28)/t18-,20-/m0/s1.
What are the key properties of (2S,3S)-3-hydroxy-N-[[4-(5-octyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,3S)-3-hydroxy-N-[[4-(5-octyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 400.52 g/mol, XLogP of 2.98, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-hydroxy-N-[[4-(5-octyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 45256915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).