Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
1608127-09-8 / prop-2-enyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Basic Information
CAS
1608127-09-8
Multi CAS
No
Molecular Formula
C22H33N5O6
Molecular Weight
463.500000
Exact Mass
463.243084
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)CO)NC(=O)OCC=C
InChI
InChI=1S/C22H33N5O6/c1-4-12-33-22(32)27-18(14(2)3)20(30)26-17(6-5-11-24-21(23)31)19(29)25-16-9-7-15(13-28)8-10-16/h4,7-10,14,17-18,28H,1,5-6,11-13H2,2-3H3,(H,25,29)(H,26,30)(H,27,32)(H3,23,24,31)/t17-,18-/m0/s1
InChIKey
VIAGKMZHEWMVCC-ROUUACIJSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
13
H-bond acceptors
6
H-bond donors
6
Molar refractivity
123.05
TPSA
171.88
LogP / Solubility
WLOGP
0.99
MLOGP
0.9
XLogP3
0.8
Consensus LogP
0.9
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.05
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.85
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
