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CAS 1947348-42-6 N-(Benzenesulfonyl)-L-prolyl-L-O-(1-pyrrolidinylcarbonyl)tyrosine sodium salt molecular structure lightbox
CAS RN: 1947348-42-6

N-(Benzenesulfonyl)-L-prolyl-L-O-(1-pyrrolidinylcarbonyl)tyrosine sodium salt

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251008 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1947348-42-6
  • Purity/Analytical Methods: >99.0%
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1947348-42-6 / sodium (2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoate

Standard CAS: 1947348-42-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1947348-42-6
Multi CAS
No
Molecular Formula
C25H28N3NaO7S
Molecular Weight
537.600000
Exact Mass
537.154566
SMILES
C1CCN(C1)C(=O)OC2=CC=C(C=C2)C[C@@H](C(=O)[O-])NC(=O)[C@@H]3CCCN3S(=O)(=O)C4=CC=CC=C4.[Na+]
InChI
InChI=1S/C25H29N3O7S.Na/c29-23(22-9-6-16-28(22)36(33,34)20-7-2-1-3-8-20)26-21(24(30)31)17-18-10-12-19(13-11-18)35-25(32)27-14-4-5-15-27;/h1-3,7-8,10-13,21-22H,4-6,9,14-17H2,(H,26,29)(H,30,31);/q;+1/p-1/t21-,22-;/m0./s1
InChIKey
PNMINTLPFWMZKM-VROPFNGYSA-M

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
1
Molar refractivity
127.27
TPSA
136.15

LogP / Solubility

WLOGP
-2.08
MLOGP
-1.79
XLogP3
-2.08
Consensus LogP
-1.98
Log S (ESOL)
-1.57
Class (ESOL)
Soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.38
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.48

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

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