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

C21H30N4O3 — CID 45256740

IUPAC(2S,3S)-N-[[3-(4-heptylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-hydroxypyrrolidine-2-carboxamide
SMILESCCCCCCCc1ccc(-c2noc(CNC(=O)[C@H]3NCC[C@@H]3O)n2)cc1
InChIInChI=1S/C21H30N4O3/c1-2-3-4-5-6-7-15-8-10-16(11-9-15)20-24-18(28-25-20)14-23-21(27)19-17(26)12-13-22-19/h8-11,17,19,22,26H,2-7,12-14H2,1H3,(H,23,27)/t17-,19-/m0/s1
InChIKeyNPQATYUIPJLQAH-HKUYNNGSSA-N
MW386.50 g/mol
LogP2.59
Rot. Bonds10

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

(2S,3S)-N-[[3-(4-heptylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-hydroxypyrrolidine-2-carboxamide (PubChem CID 45256740) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is (2S,3S)-N-[[3-(4-heptylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-[[3-(4-heptylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-hydroxypyrrolidine-2-carboxamide
PubChem CID45256740
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name(2S,3S)-N-[[3-(4-heptylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-hydroxypyrrolidine-2-carboxamide
SMILESCCCCCCCc1ccc(-c2noc(CNC(=O)[C@H]3NCC[C@@H]3O)n2)cc1
InChIInChI=1S/C21H30N4O3/c1-2-3-4-5-6-7-15-8-10-16(11-9-15)20-24-18(28-25-20)14-23-21(27)19-17(26)12-13-22-19/h8-11,17,19,22,26H,2-7,12-14H2,1H3,(H,23,27)/t17-,19-/m0/s1
InChIKeyNPQATYUIPJLQAH-HKUYNNGSSA-N
XLogP2.59
TPSA100.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.59
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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Related Compounds

N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]azepane-2-carboxamide;hydrochloride
CID 170355364
(3R)-N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide;hydrochloride
CID 170355224
N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-piperazin-1-ylacetamide;hydrochloride
CID 170355306
(2S,4R)-2-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 170355370
(2S)-2-amino-N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-hydroxypropanamide
CID 170355360
(2S)-2-amino-N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride
CID 170355390
(2S,3S)-N-[(2-heptyl-1-benzofuran-5-yl)methyl]-3-hydroxypyrrolidine-2-carboxamide
CID 58507026
1-[(3R)-3-hydroxypyrrolidin-2-yl]-2-(4-octylphenyl)ethanone
CID 58507095
[(2S)-1-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 170355423
5-amino-6-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-6-oxohexanoic acid
CID 170355190
tert-butyl N-[4-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-oxobutyl]carbamate
CID 170422176
5-(cyclohexylmethyl)-3-(4-decylphenyl)-1,2,4-oxadiazole
CID 165054074

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[[3-(4-heptylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S)-N-[[3-(4-heptylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-hydroxypyrrolidine-2-carboxamide (CID 45256740) is (2S,3S)-N-[[3-(4-heptylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S)-N-[[3-(4-heptylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S)-N-[[3-(4-heptylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-hydroxypyrrolidine-2-carboxamide is CCCCCCCc1ccc(-c2noc(CNC(=O)[C@H]3NCC[C@@H]3O)n2)cc1.
What is the InChIKey of (2S,3S)-N-[[3-(4-heptylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-hydroxypyrrolidine-2-carboxamide?
The InChIKey is NPQATYUIPJLQAH-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-2-3-4-5-6-7-15-8-10-16(11-9-15)20-24-18(28-25-20)14-23-21(27)19-17(26)12-13-22-19/h8-11,17,19,22,26H,2-7,12-14H2,1H3,(H,23,27)/t17-,19-/m0/s1.
What are the key properties of (2S,3S)-N-[[3-(4-heptylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-hydroxypyrrolidine-2-carboxamide?
(2S,3S)-N-[[3-(4-heptylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-hydroxypyrrolidine-2-carboxamide has a molecular weight of 386.50 g/mol, XLogP of 2.59, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[[3-(4-heptylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 45256740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).