![CAS 1366302-52-4 4,6,12,19-Tetraazadocosane-1,3,7-tricarboxylic acid, 22-[3-[[[2-[[[5-(2-carboxyethyl)-2-hydroxyphenyl]methyl](carboxymethyl)amino]ethyl](carboxymethyl)amino]methyl]-4-hydroxyphenyl]-5,13,20-trioxo-, (3S,7S)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1366302-52-4.gif)
CAS RN: 1366302-52-4
4,6,12,19-Tetraazadocosane-1,3,7-tricarboxylic acid, 22-[3-[[[2-[[[5-(2-carboxyethyl)-2-hydroxyphenyl]methyl](carboxymethyl)amino]ethyl](carboxymethyl)amino]methyl]-4-hydroxyphenyl]-5,13,20-trioxo-, (3S,7S)-
Product Availability
Choose a grade to view its available package options.
7 package records7 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260127 | 100mg | In stock | Shanghai | Inquiry |
| Batchno.20260528 | 10mg | In stock | Shanghai | Inquiry |
| Batchno.20250616 | 1mg | In stock | Shanghai | Inquiry |
| Batchno.20260107 | 250mg | In stock | Shanghai | Inquiry |
| Batchno.20250315 | 25mg | In stock | Shanghai | Inquiry |
| Batchno.20250829 | 50mg | In stock | Shanghai | Inquiry |
| Batchno.20260131 | 5mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1366302-52-4
- Purity/Analytical Methods: >99.0%
1366302-52-4 / (2S)-2-[[(1S)-1-carboxy-5-[6-[3-[3-[[2-[[5-(2-carboxyethyl)-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]pentyl]carbamoylamino]pentanedioic acid
Basic Information
CAS
1366302-52-4
Multi CAS
No
Molecular Formula
C44H62N6O17
Molecular Weight
947.000000
Exact Mass
946.417145
SMILES
C1=CC(=C(C=C1CCC(=O)NCCCCCC(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)CN(CCN(CC2=C(C=CC(=C2)CCC(=O)O)O)CC(=O)O)CC(=O)O)O
InChI
InChI=1S/C44H62N6O17/c51-34-13-8-28(22-30(34)24-49(26-40(59)60)20-21-50(27-41(61)62)25-31-23-29(9-14-35(31)52)11-16-38(55)56)10-15-37(54)46-18-4-1-2-7-36(53)45-19-5-3-6-32(42(63)64)47-44(67)48-33(43(65)66)12-17-39(57)58/h8-9,13-14,22-23,32-33,51-52H,1-7,10-12,15-21,24-27H2,(H,45,53)(H,46,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H2,47,48,67)/t32-,33-/m0/s1
InChIKey
QJUIUFGOTBRHKP-LQJZCPKCSA-N
Computed Properties
Structural Parameters
Heavy atom count
67
Aromatic heavy atom count
12
Fraction Csp3
0.52
Rotatable bonds
35
H-bond acceptors
13
H-bond donors
12
Molar refractivity
236.04
TPSA
370.07
LogP / Solubility
WLOGP
1.55
MLOGP
1.46
XLogP3
-3.9
Consensus LogP
-0.3
Log S (ESOL)
-4.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.31
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
No
Log Kp (skin permeation)
-7.39
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
Customers Also Viewed
-
(2R)-1-(diphenylphosphino)-3,3-diMethyl-2-Butana
- CAS RN: 1366384-12-4
- Product Code: SSC-045668
-
-
(S)-2-(2,3-Bis(dicyclohexylaMino)cyclopropeniMine)-3-phenylpropan-1-ol hydrochloride AldrichCPR
- CAS RN: 1366421-67-1
- Product Code: starshine_CAS1366421-67-1
- Purity/Analytical method: >99.0%
-
-
-
2-(4-cyclopropylmethoxyphenyl)-4,4,5,5-tetramethyl[1,3,2]dioxaborolane
- CAS RN: 1366577-88-9
- Product Code: SSC-045686
![CAS 1366396-42-0 2-Oxa-6-azaspiro[3.5]nonane oxalate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1366396-42-0.gif)
.gif)
![CAS 1366577-88-9 2-(4-cyclopropylmethoxyphenyl)-4,4,5,5-tetramethyl[1,3,2]dioxaborolane molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB23089637(1).gif)