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

C21H28N4O3 — CID 45257098

IUPAC(2S,3S)-3-hydroxy-N-[[4-[5-(1-methylcyclohexyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCC1(c2nc(-c3ccc(CNC(=O)[C@H]4NCC[C@@H]4O)cc3)no2)CCCCC1
InChIInChI=1S/C21H28N4O3/c1-21(10-3-2-4-11-21)20-24-18(25-28-20)15-7-5-14(6-8-15)13-23-19(27)17-16(26)9-12-22-17/h5-8,16-17,22,26H,2-4,9-13H2,1H3,(H,23,27)/t16-,17-/m0/s1
InChIKeyVLRZFHKZUGFEIP-IRXDYDNUSA-N
MW384.48 g/mol
LogP2.30
Rot. Bonds5

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

(2S,3S)-3-hydroxy-N-[[4-[5-(1-methylcyclohexyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 45257098) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is (2S,3S)-3-hydroxy-N-[[4-[5-(1-methylcyclohexyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-3-hydroxy-N-[[4-[5-(1-methylcyclohexyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID45257098
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name(2S,3S)-3-hydroxy-N-[[4-[5-(1-methylcyclohexyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCC1(c2nc(-c3ccc(CNC(=O)[C@H]4NCC[C@@H]4O)cc3)no2)CCCCC1
InChIInChI=1S/C21H28N4O3/c1-21(10-3-2-4-11-21)20-24-18(25-28-20)15-7-5-14(6-8-15)13-23-19(27)17-16(26)9-12-22-17/h5-8,16-17,22,26H,2-4,9-13H2,1H3,(H,23,27)/t16-,17-/m0/s1
InChIKeyVLRZFHKZUGFEIP-IRXDYDNUSA-N
XLogP2.30
TPSA100.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-hydroxy-N-[[4-[5-(1-methylcyclohexyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S)-3-hydroxy-N-[[4-[5-(1-methylcyclohexyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidine-2-carboxamide (CID 45257098) is (2S,3S)-3-hydroxy-N-[[4-[5-(1-methylcyclohexyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S)-3-hydroxy-N-[[4-[5-(1-methylcyclohexyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S)-3-hydroxy-N-[[4-[5-(1-methylcyclohexyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidine-2-carboxamide is CC1(c2nc(-c3ccc(CNC(=O)[C@H]4NCC[C@@H]4O)cc3)no2)CCCCC1.
What is the InChIKey of (2S,3S)-3-hydroxy-N-[[4-[5-(1-methylcyclohexyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is VLRZFHKZUGFEIP-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-21(10-3-2-4-11-21)20-24-18(25-28-20)15-7-5-14(6-8-15)13-23-19(27)17-16(26)9-12-22-17/h5-8,16-17,22,26H,2-4,9-13H2,1H3,(H,23,27)/t16-,17-/m0/s1.
What are the key properties of (2S,3S)-3-hydroxy-N-[[4-[5-(1-methylcyclohexyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,3S)-3-hydroxy-N-[[4-[5-(1-methylcyclohexyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 384.48 g/mol, XLogP of 2.30, 5 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-(1-methylcyclohexyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 45257098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).