CAS RN: 1025796-30-8
(9S,13S)-Tri-Tert-Butyl 3,11-Dioxo-1-Phenyl-2-Oxa-4,10,12-Triazapentadecane-9,13,15-Tricarboxylate
Product Availability
Choose a grade to view its available package options.
5 package records4 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260528 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1025796-30-8
- Purity/Analytical Methods: >99.0%
1025796-30-8 / ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]pentanedioate
(9S,13S)-Tri-tert-butyl 3,11-dioxo-1-phenyl-2-oxa-4,10,12-triazapentadecane-9,13,15-tricarboxylate | MFCD28992023 | 1,5-di-tert-butyl (2S)-2-({[(2S)-6-{[(benzyloxy)carbonyl]amino}-1-(tert-butoxy)-1-oxohexan-2-yl]carbamoyl}amino)pentanedioate
Basic Information
CAS
1025796-30-8
Multi CAS
No
Molecular Formula
C32H51N3O9
Molecular Weight
621.800000
Exact Mass
621.362530
SMILES
CC(C)(C)OC(=O)CC[C@@H](C(=O)OC(C)(C)C)NC(=O)N[C@@H](CCCCNC(=O)OCC1=CC=CC=C1)C(=O)OC(C)(C)C
InChI
InChI=1S/C32H51N3O9/c1-30(2,3)42-25(36)19-18-24(27(38)44-32(7,8)9)35-28(39)34-23(26(37)43-31(4,5)6)17-13-14-20-33-29(40)41-21-22-15-11-10-12-16-22/h10-12,15-16,23-24H,13-14,17-21H2,1-9H3,(H,33,40)(H2,34,35,39)/t23-,24-/m0/s1
InChIKey
SOIPTPWFOKETMG-ZEQRLZLVSA-N
Synonyms
(9S,13S)-Tri-tert-butyl 3,11-dioxo-1-phenyl-2-oxa-4,10,12-triazapentadecane-9,13,15-tricarboxylate
MFCD28992023
1,5-di-tert-butyl (2S)-2-({[(2S)-6-{[(benzyloxy)carbonyl]amino}-1-(tert-butoxy)-1-oxohexan-2-yl]carbamoyl}amino)pentanedioate
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]pentanedioate
SCHEMBL563808
Computed Properties
Structural Parameters
Heavy atom count
44
Aromatic heavy atom count
6
Fraction Csp3
0.66
Rotatable bonds
14
H-bond acceptors
9
H-bond donors
3
Molar refractivity
164.49
TPSA
158.36
LogP / Solubility
WLOGP
4.92
MLOGP
4.38
XLogP3
4.7
Consensus LogP
4.67
Log S (ESOL)
-5.97
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.47
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)
-3.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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