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CAS 161485-82-1 RDNYSJATGQDZQN-DXBWTPJFSA-N molecular structure lightbox
CAS RN: 161485-82-1

RDNYSJATGQDZQN-DXBWTPJFSA-N

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251005 10mg / 50mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS161485-82-1
  • Purity/Analytical Methods: >99.0%
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161485-82-1 / tert-butyl (2S)-2-[(1R,2R)-1-methoxy-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate

Standard CAS: 161485-82-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
161485-82-1
Multi CAS
No
Molecular Formula
C24H36N2O6
Molecular Weight
448.600000
Exact Mass
448.257337
SMILES
C[C@H]([C@H]([C@@H]1CCCN1C(=O)OC(C)(C)C)OC)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC
InChI
InChI=1S/C24H36N2O6/c1-16(20(30-5)19-13-10-14-26(19)23(29)32-24(2,3)4)21(27)25-18(22(28)31-6)15-17-11-8-7-9-12-17/h7-9,11-12,16,18-20H,10,13-15H2,1-6H3,(H,25,27)/t16-,18+,19+,20-/m1/s1
InChIKey
RDNYSJATGQDZQN-BTHPGYMESA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
1
Molar refractivity
120.02
TPSA
94.17

LogP / Solubility

WLOGP
2.94
MLOGP
2.61
XLogP3
3.3
Consensus LogP
2.95
Log S (ESOL)
-4.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.97
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.37

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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