![CAS 125756-66-3 L-Tryptophan,L-valylglycyl-L-seryl-1-[carboxy[(5-oxo-L-prolyl-L-prolyl-L-tryptophyl)amino]methyl]-,(41(R)1)-lactam molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/125756-66-3.gif)
CAS RN: 125756-66-3
L-Tryptophan,L-valylglycyl-L-seryl-1-[carboxy[(5-oxo-L-prolyl-L-prolyl-L-tryptophyl)amino]methyl]-,(41(R)1)-lactam
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250122 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS125756-66-3
- Purity/Analytical Methods: >99.0%
125756-66-3 / 11-(hydroxymethyl)-2-[[3-(1H-indol-3-yl)-2-[[1-(5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3,6,9,12-tetraoxo-5-propan-2-yl-1,4,7,10,13-pentazatricyclo[14.6.1.017,22]tricosa-16(23),17,19,21-tetraene-14-carboxylic acid
Basic Information
CAS
125756-66-3
Multi CAS
No
Molecular Formula
C44H52N10O11
Molecular Weight
896.900000
Exact Mass
896.381703
SMILES
CC(C)C1C(=O)NCC(=O)NC(C(=O)NC(CC2=CN(C(C(=O)N1)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C5CCCN5C(=O)C6CCC(=O)N6)C7=CC=CC=C27)C(=O)O)CO
InChI
InChI=1S/C44H52N10O11/c1-22(2)36-41(61)46-19-35(57)48-31(21-55)39(59)50-30(44(64)65)17-24-20-54(32-11-6-4-9-26(24)32)37(42(62)51-36)52-38(58)29(16-23-18-45-27-10-5-3-8-25(23)27)49-40(60)33-12-7-15-53(33)43(63)28-13-14-34(56)47-28/h3-6,8-11,18,20,22,28-31,33,36-37,45,55H,7,12-17,19,21H2,1-2H3,(H,46,61)(H,47,56)(H,48,57)(H,49,60)(H,50,59)(H,51,62)(H,52,58)(H,64,65)
InChIKey
BWRVBFMWWHWLBW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
65
Aromatic heavy atom count
18
Fraction Csp3
0.43
Rotatable bonds
10
H-bond acceptors
11
H-bond donors
10
Molar refractivity
231.02
TPSA
302.26
LogP / Solubility
WLOGP
-1.41
MLOGP
-1.15
XLogP3
0.8
Consensus LogP
-0.59
Log S (ESOL)
-4.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.9
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.52
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)
-9.19
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10
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