CAS RN: 868844-74-0
Ac-Glu-Glu-Met-Gln-Arg-Arg-Ala-Asp-NH2
Product Availability
Choose a grade to view its available package options.
6 package records6 with current stock2 grade groups
- Product code: SSC-196202
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: 0.25g
- Available purity: ≥95%
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
868844-74-0 / (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]hex-5-enoic acid
Basic Information
CAS
868844-74-0
Multi CAS
Yes
Molecular Formula
C42H72N16O15S
Molecular Weight
1073.200000
Exact Mass
1072.508377
InChI
InChI=1S/C42H72N16O15S/c1-20(23(53-22(3)59)10-13-31(61)62)51-26(11-14-32(63)64)38(71)57-28(15-18-74-4)40(73)56-27(9-12-30(43)60)39(72)55-25(8-6-17-50-42(47)48)37(70)54-24(7-5-16-49-41(45)46)36(69)52-21(2)35(68)58-29(34(44)67)19-33(65)66/h21,23-29,51H,1,5-19H2,2-4H3,(H2,43,60)(H2,44,67)(H,52,69)(H,53,59)(H,54,70)(H,55,72)(H,56,73)(H,57,71)(H,58,68)(H,61,62)(H,63,64)(H,65,66)(H4,45,46,49)(H4,47,48,50)/t21-,23-,24-,25-,26-,27-,28-,29-/m0/s1
InChIKey
QGGBBQJHVCVVKM-XOBYPWAZSA-N
Computed Properties
Structural Parameters
Heavy atom count
74
Fraction Csp3
0.62
Rotatable bonds
39
H-bond acceptors
16
H-bond donors
17
Molar refractivity
267.36
TPSA
542.61
LogP / Solubility
WLOGP
-6.29
MLOGP
-5.43
XLogP3
-6.6
Consensus LogP
-6.11
Log S (ESOL)
0.04
Class (ESOL)
Highly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-6.09
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-13.73
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
8
