(2S,3S)-N-[(1S)-1-[4-[5-(2-cyclohexylethyl)-1,2,4-oxadiazol-3-yl]phenyl]propyl]-3-hydroxypyrrolidine-2-carboxamide

C24H34N4O3 — CID 46911229

IUPAC(2S,3S)-N-[(1S)-1-[4-[5-(2-cyclohexylethyl)-1,2,4-oxadiazol-3-yl]phenyl]propyl]-3-hydroxypyrrolidine-2-carboxamide
SMILESCC[C@H](NC(=O)[C@H]1NCC[C@@H]1O)c1ccc(-c2noc(CCC3CCCCC3)n2)cc1
InChIInChI=1S/C24H34N4O3/c1-2-19(26-24(30)22-20(29)14-15-25-22)17-9-11-18(12-10-17)23-27-21(31-28-23)13-8-16-6-4-3-5-7-16/h9-12,16,19-20,22,25,29H,2-8,13-15H2,1H3,(H,26,30)/t19-,20-,22-/m0/s1
InChIKeyOLDDAHJZTORONS-ONTIZHBOSA-N
MW426.56 g/mol
LogP3.54
Rot. Bonds8

About (2S,3S)-N-[(1S)-1-[4-[5-(2-cyclohexylethyl)-1,2,4-oxadiazol-3-yl]phenyl]propyl]-3-hydroxypyrrolidine-2-carboxamide

(2S,3S)-N-[(1S)-1-[4-[5-(2-cyclohexylethyl)-1,2,4-oxadiazol-3-yl]phenyl]propyl]-3-hydroxypyrrolidine-2-carboxamide (PubChem CID 46911229) has the molecular formula C24H34N4O3 and a molecular weight of 426.56 g/mol. Its IUPAC name is (2S,3S)-N-[(1S)-1-[4-[5-(2-cyclohexylethyl)-1,2,4-oxadiazol-3-yl]phenyl]propyl]-3-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-[(1S)-1-[4-[5-(2-cyclohexylethyl)-1,2,4-oxadiazol-3-yl]phenyl]propyl]-3-hydroxypyrrolidine-2-carboxamide
PubChem CID46911229
Molecular FormulaC24H34N4O3
Molecular Weight426.56 g/mol
Exact Mass426.26
IUPAC Name(2S,3S)-N-[(1S)-1-[4-[5-(2-cyclohexylethyl)-1,2,4-oxadiazol-3-yl]phenyl]propyl]-3-hydroxypyrrolidine-2-carboxamide
SMILESCC[C@H](NC(=O)[C@H]1NCC[C@@H]1O)c1ccc(-c2noc(CCC3CCCCC3)n2)cc1
InChIInChI=1S/C24H34N4O3/c1-2-19(26-24(30)22-20(29)14-15-25-22)17-9-11-18(12-10-17)23-27-21(31-28-23)13-8-16-6-4-3-5-7-16/h9-12,16,19-20,22,25,29H,2-8,13-15H2,1H3,(H,26,30)/t19-,20-,22-/m0/s1
InChIKeyOLDDAHJZTORONS-ONTIZHBOSA-N
XLogP3.54
TPSA100.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(1S)-1-[4-[5-(2-cyclohexylethyl)-1,2,4-oxadiazol-3-yl]phenyl]propyl]-3-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S)-N-[(1S)-1-[4-[5-(2-cyclohexylethyl)-1,2,4-oxadiazol-3-yl]phenyl]propyl]-3-hydroxypyrrolidine-2-carboxamide (CID 46911229) is (2S,3S)-N-[(1S)-1-[4-[5-(2-cyclohexylethyl)-1,2,4-oxadiazol-3-yl]phenyl]propyl]-3-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S)-N-[(1S)-1-[4-[5-(2-cyclohexylethyl)-1,2,4-oxadiazol-3-yl]phenyl]propyl]-3-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S)-N-[(1S)-1-[4-[5-(2-cyclohexylethyl)-1,2,4-oxadiazol-3-yl]phenyl]propyl]-3-hydroxypyrrolidine-2-carboxamide is CC[C@H](NC(=O)[C@H]1NCC[C@@H]1O)c1ccc(-c2noc(CCC3CCCCC3)n2)cc1.
What is the InChIKey of (2S,3S)-N-[(1S)-1-[4-[5-(2-cyclohexylethyl)-1,2,4-oxadiazol-3-yl]phenyl]propyl]-3-hydroxypyrrolidine-2-carboxamide?
The InChIKey is OLDDAHJZTORONS-ONTIZHBOSA-N. The full InChI is InChI=1S/C24H34N4O3/c1-2-19(26-24(30)22-20(29)14-15-25-22)17-9-11-18(12-10-17)23-27-21(31-28-23)13-8-16-6-4-3-5-7-16/h9-12,16,19-20,22,25,29H,2-8,13-15H2,1H3,(H,26,30)/t19-,20-,22-/m0/s1.
What are the key properties of (2S,3S)-N-[(1S)-1-[4-[5-(2-cyclohexylethyl)-1,2,4-oxadiazol-3-yl]phenyl]propyl]-3-hydroxypyrrolidine-2-carboxamide?
(2S,3S)-N-[(1S)-1-[4-[5-(2-cyclohexylethyl)-1,2,4-oxadiazol-3-yl]phenyl]propyl]-3-hydroxypyrrolidine-2-carboxamide has a molecular weight of 426.56 g/mol, XLogP of 3.54, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(1S)-1-[4-[5-(2-cyclohexylethyl)-1,2,4-oxadiazol-3-yl]phenyl]propyl]-3-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 46911229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).