CAS RN: 176738-91-3
2,5-Diketo-3,6-di(4-succinylaminobutyl) piperazine
- Product code: SSC-077354
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 | Shanghai | Inquiry |
176738-91-3 / (E)-4-[4-[(2S,5S)-5-[4-[[(E)-3-carboxyprop-2-enoyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butylamino]-4-oxobut-2-enoic acid
Basic Information
CAS
176738-91-3
Multi CAS
No
Molecular Formula
C20H28N4O8
Molecular Weight
452.500000
Exact Mass
452.190714
SMILES
C(C[C@@H]1NC(=O)[C@@H](NC1=O)CCCCNC(=O)/C=C/C(=O)O)CCNC(=O)/C=C/C(=O)O
InChI
InChI=1S/C20H28N4O8/c25-15(7-9-17(27)28)21-11-3-1-5-13-19(31)24-14(20(32)23-13)6-2-4-12-22-16(26)8-10-18(29)30/h7-10,13-14H,1-6,11-12H2,(H,21,25)(H,22,26)(H,23,32)(H,24,31)(H,27,28)(H,29,30)/b9-7+,10-8+/t13-,14-/m0/s1
InChIKey
BBNKIRVUCQNAQR-FETIZUMASA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Fraction Csp3
0.5
Rotatable bonds
14
H-bond acceptors
6
H-bond donors
6
Molar refractivity
111.13
TPSA
191
LogP / Solubility
WLOGP
-1.18
MLOGP
-1
XLogP3
-0.9
Consensus LogP
-1.03
Log S (ESOL)
-0.98
Class (ESOL)
Very soluble
Log S (Ali)
-2.42
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.31
Class (SILICOS-IT)
Poorly 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)
-6.31
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
3.5
Customers Also Viewed
-
2-Chloro-6-hydroxy-benzoic acid Methyl ester
- CAS RN: 176750-70-2
- Product Code: SSC-077356
-
Cytidine, 5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-deoxy-5-methyl-
- CAS RN: 176755-83-2
- Product Code: starshine_CAS176755-83-2
- Purity/Analytical method: >99.0%
-
(R,R)-(-)-N,N’-BIS(3,5-DI-TERT-BUTYLSALICYLIDENE)-1,2-CYCLOHEXANEDIAMINO-COBALT(II)
- CAS RN: 176763-62-5
- Product Code: SSC-077357
-
-
-
4(1H)-Pyrimidinimine, (Z)- (9CI)
- CAS RN: 176799-58-9
- Product Code: starshine_CAS176799-58-9
- Purity/Analytical method: >99.0%
![CAS 176755-83-2 Cytidine, 5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-deoxy-5-methyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/176755-83-2.gif)
