![CAS 1638970-43-0 L-Aspartamide, N-[6-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxohexyl]-L-alanyl-L-alanyl-N1-[4-(hydroxymethyl)phenyl]-N4-(triphenylmethyl)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1638970-43-0.gif)
CAS RN: 1638970-43-0
L-Aspartamide, N-[6-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxohexyl]-L-alanyl-L-alanyl-N1-[4-(hydroxymethyl)phenyl]-N4-(triphenylmethyl)-
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250923 | 25mg / 50mg / 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1638970-43-0
- Purity/Analytical Methods: >99.0%
1638970-43-0 / (2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-N'-tritylbutanediamide
Basic Information
CAS
1638970-43-0
Multi CAS
No
Molecular Formula
C46H50N6O8
Molecular Weight
814.900000
Exact Mass
814.369013
SMILES
C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)NC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)NC4=CC=C(C=C4)CO)NC(=O)CCCCCN5C(=O)C=CC5=O
InChI
InChI=1S/C46H50N6O8/c1-31(47-39(54)21-13-6-14-28-52-41(56)26-27-42(52)57)43(58)48-32(2)44(59)50-38(45(60)49-37-24-22-33(30-53)23-25-37)29-40(55)51-46(34-15-7-3-8-16-34,35-17-9-4-10-18-35)36-19-11-5-12-20-36/h3-5,7-12,15-20,22-27,31-32,38,53H,6,13-14,21,28-30H2,1-2H3,(H,47,54)(H,48,58)(H,49,60)(H,50,59)(H,51,55)/t31-,32-,38-/m0/s1
InChIKey
PRLBUJSXOZKWLC-QXGWMLRCSA-N
Computed Properties
Structural Parameters
Heavy atom count
60
Aromatic heavy atom count
24
Fraction Csp3
0.28
Rotatable bonds
20
H-bond acceptors
8
H-bond donors
6
Molar refractivity
224.43
TPSA
203.11
LogP / Solubility
WLOGP
3.6
MLOGP
3.24
XLogP3
3.3
Consensus LogP
3.38
Log S (ESOL)
-6.13
Class (ESOL)
Insoluble
Log S (Ali)
-8.84
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.34
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-5.14
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5
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