CAS RN: 2374122-37-7
A 410099.1, amine
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251019 | 1mg / 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS2374122-37-7
- Purity/Analytical Methods: >99.0%
2374122-37-7 / tert-butyl N-[(2S)-1-[[(1S)-2-[(2S,4S)-4-amino-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;hydrochloride
Basic Information
CAS
2374122-37-7
Multi CAS
No
Molecular Formula
C32H50ClN5O5
Molecular Weight
620.200000
Exact Mass
619.350047
SMILES
C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H](C[C@H]2C(=O)N[C@@H]3CCCC4=CC=CC=C34)N)N(C)C(=O)OC(C)(C)C.Cl
InChI
InChI=1S/C32H49N5O5.ClH/c1-20(36(5)31(41)42-32(2,3)4)28(38)35-27(22-13-7-6-8-14-22)30(40)37-19-23(33)18-26(37)29(39)34-25-17-11-15-21-12-9-10-16-24(21)25;/h9-10,12,16,20,22-23,25-27H,6-8,11,13-15,17-19,33H2,1-5H3,(H,34,39)(H,35,38);1H/t20-,23-,25+,26-,27-;/m0./s1
InChIKey
XWVNETXEAKCZET-CZNZTGDVSA-N
Computed Properties
Structural Parameters
Heavy atom count
43
Aromatic heavy atom count
6
Fraction Csp3
0.69
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
3
Molar refractivity
167.57
TPSA
134.07
LogP / Solubility
WLOGP
3.85
MLOGP
3.44
XLogP3
3.85
Consensus LogP
3.71
Log S (ESOL)
-5.75
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.43
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.73
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7
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