CAS 1218816-71-7 (2S,3S)-N-((S)-1-(4-(5-(2-cyclopentylethyl)-1,2,4-oxadiazol-3-yl)phenyl)ethyl)-3-hydroxypyrrolidine-2-carboxamide molecular structure

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CAS RN: 1218816-71-7

(2S,3S)-N-((S)-1-(4-(5-(2-cyclopentylethyl)-1,2,4-oxadiazol-3-yl)phenyl)ethyl)-3-hydroxypyrrolidine-2-carboxamide

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Batchno.20250331	1mg / 5mg	Out of stock	5-7 business days	Inquiry

Product code: starshine_CAS1218816-71-7
Purity/Analytical Methods: >99.0%

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1218816-71-7 / (2S,3S)-N-[(1S)-1-[4-[5-(2-cyclopentylethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]-3-hydroxypyrrolidine-2-carboxamide

Standard CAS: 1218816-71-7 Multi CAS: No

Basic Information Computed Properties

Basic Information

CAS

1218816-71-7

Multi CAS

Molecular Formula

C22H30N4O3

Molecular Weight

398.500000

Exact Mass

398.231791

SMILES

C[C@@H](C1=CC=C(C=C1)C2=NOC(=N2)CCC3CCCC3)NC(=O)[C@@H]4[C@H](CCN4)O

InChI

InChI=1S/C22H30N4O3/c1-14(24-22(28)20-18(27)12-13-23-20)16-7-9-17(10-8-16)21-25-19(29-26-21)11-6-15-4-2-3-5-15/h7-10,14-15,18,20,23,27H,2-6,11-13H2,1H3,(H,24,28)/t14-,18-,20-/m0/s1

InChIKey

GDJANRNMFHNVOW-DCPHZVHLSA-N

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.59

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

108.99

TPSA

100.28

LogP / Solubility

WLOGP

2.76

MLOGP

2.45

XLogP3

3.9

Consensus LogP

3.04

Log S (ESOL)

-3.87

Class (ESOL)

Poorly soluble

Log S (Ali)

-4.82

Class (Ali)

Slightly soluble

Log S (SILICOS-IT)

-5.38

Class (SILICOS-IT)

Slightly soluble

ADME

GI absorption

High

BBB permeant

P-gp substrate

CYP1A2 inhibitor

Yes

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

CYP2D6 inhibitor

Yes

CYP3A4 inhibitor

Yes

Log Kp (skin permeation)

-3.19

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Yes

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Leadlikeness

Synthetic Accessibility

4.5

(2S,3S)-N-((S)-1-(4-(5-(2-cyclopentylethyl)-1,2,4-oxadiazol-3-yl)phenyl)ethyl)-3-hydroxypyrrolidine-2-carboxamide

Product Availability

1218816-71-7 / (2S,3S)-N-[(1S)-1-[4-[5-(2-cyclopentylethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]-3-hydroxypyrrolidine-2-carboxamide

Basic Information

Computed Properties

Structural Parameters

LogP / Solubility

ADME

Drug-likeness / Medicinal Chemistry

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