CAS RN: 2070009-46-8
Tos-Gly-Pro-Arg-ANBA-IPA (acetate)
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.20250905 | 5mg / 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2070009-46-8
- Purity/Analytical Methods: >99.0%
2070009-46-8 / acetic acid;(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-[4-nitro-3-(propan-2-ylcarbamoyl)anilino]-1-oxopentan-2-yl]-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide
Basic Information
CAS
2070009-46-8
Multi CAS
No
Molecular Formula
C32H45N9O10S
Molecular Weight
747.800000
Exact Mass
747.301010
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC3=CC(=C(C=C3)[N+](=O)[O-])C(=O)NC(C)C.CC(=O)O
InChI
InChI=1S/C30H41N9O8S.C2H4O2/c1-18(2)35-27(41)22-16-20(10-13-24(22)39(44)45)36-28(42)23(6-4-14-33-30(31)32)37-29(43)25-7-5-15-38(25)26(40)17-34-48(46,47)21-11-8-19(3)9-12-21;1-2(3)4/h8-13,16,18,23,25,34H,4-7,14-15,17H2,1-3H3,(H,35,41)(H,36,42)(H,37,43)(H4,31,32,33);1H3,(H,3,4)/t23-,25-;/m0./s1
InChIKey
RUKOLHFVDDAWSG-CWAVIJBDSA-N
Computed Properties
Structural Parameters
Heavy atom count
52
Aromatic heavy atom count
12
Fraction Csp3
0.44
Rotatable bonds
15
H-bond acceptors
10
H-bond donors
7
Molar refractivity
190.58
TPSA
298.62
LogP / Solubility
WLOGP
0.58
MLOGP
0.58
XLogP3
0.58
Consensus LogP
0.58
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.8
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)
-6.87
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
5
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