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

C22H30N4O3 — CID 45254217

IUPAC(2S,3S)-N-[[4-[5-(2-cyclohexylethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(-c2noc(CCC3CCCCC3)n2)cc1)[C@H]1NCC[C@@H]1O
InChIInChI=1S/C22H30N4O3/c27-18-12-13-23-20(18)22(28)24-14-16-6-9-17(10-7-16)21-25-19(29-26-21)11-8-15-4-2-1-3-5-15/h6-7,9-10,15,18,20,23,27H,1-5,8,11-14H2,(H,24,28)/t18-,20-/m0/s1
InChIKeyRYYHCPPWZJWNCJ-ICSRJNTNSA-N
MW398.51 g/mol
LogP2.59
Rot. Bonds7

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

(2S,3S)-N-[[4-[5-(2-cyclohexylethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide (PubChem CID 45254217) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is (2S,3S)-N-[[4-[5-(2-cyclohexylethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-[[4-[5-(2-cyclohexylethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide
PubChem CID45254217
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name(2S,3S)-N-[[4-[5-(2-cyclohexylethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(-c2noc(CCC3CCCCC3)n2)cc1)[C@H]1NCC[C@@H]1O
InChIInChI=1S/C22H30N4O3/c27-18-12-13-23-20(18)22(28)24-14-16-6-9-17(10-7-16)21-25-19(29-26-21)11-8-15-4-2-1-3-5-15/h6-7,9-10,15,18,20,23,27H,1-5,8,11-14H2,(H,24,28)/t18-,20-/m0/s1
InChIKeyRYYHCPPWZJWNCJ-ICSRJNTNSA-N
XLogP2.59
TPSA100.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[[4-[5-(2-cyclohexylethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S)-N-[[4-[5-(2-cyclohexylethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide (CID 45254217) is (2S,3S)-N-[[4-[5-(2-cyclohexylethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S)-N-[[4-[5-(2-cyclohexylethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S)-N-[[4-[5-(2-cyclohexylethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide is O=C(NCc1ccc(-c2noc(CCC3CCCCC3)n2)cc1)[C@H]1NCC[C@@H]1O.
What is the InChIKey of (2S,3S)-N-[[4-[5-(2-cyclohexylethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide?
The InChIKey is RYYHCPPWZJWNCJ-ICSRJNTNSA-N. The full InChI is InChI=1S/C22H30N4O3/c27-18-12-13-23-20(18)22(28)24-14-16-6-9-17(10-7-16)21-25-19(29-26-21)11-8-15-4-2-1-3-5-15/h6-7,9-10,15,18,20,23,27H,1-5,8,11-14H2,(H,24,28)/t18-,20-/m0/s1.
What are the key properties of (2S,3S)-N-[[4-[5-(2-cyclohexylethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide?
(2S,3S)-N-[[4-[5-(2-cyclohexylethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide has a molecular weight of 398.51 g/mol, XLogP of 2.59, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[[4-[5-(2-cyclohexylethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 45254217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).