CAS RN: 916746-27-5
(S)-2-((S)-2-(6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanamido)-3-methylbutanamido)-5-ureidopentanoicacid
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock1 grade group
- Product code: SSC-205039
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: ≥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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
916746-27-5 / (2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoic acid
Basic Information
CAS
916746-27-5
Multi CAS
Yes
Molecular Formula
C21H33N5O7
Molecular Weight
467.500000
Exact Mass
467.237998
InChI
InChI=1S/C21H33N5O7/c1-13(2)18(19(30)24-14(20(31)32)7-6-11-23-21(22)33)25-15(27)8-4-3-5-12-26-16(28)9-10-17(26)29/h9-10,13-14,18H,3-8,11-12H2,1-2H3,(H,24,30)(H,25,27)(H,31,32)(H3,22,23,33)/t14-,18-/m0/s1
InChIKey
WXNPFVBGHOJJLL-KSSFIOAISA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Fraction Csp3
0.62
Rotatable bonds
15
H-bond acceptors
6
H-bond donors
5
Molar refractivity
117.48
TPSA
188
LogP / Solubility
WLOGP
-0.37
MLOGP
-0.29
XLogP3
-0.4
Consensus LogP
-0.35
Log S (ESOL)
-1.52
Class (ESOL)
Soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.19
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)
-5.83
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
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