CAS RN: 159646-83-0
QL9
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260211 | 1mg / 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS159646-83-0
- Purity/Analytical Methods: >99.0%
159646-83-0 / (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Basic Information
CAS
159646-83-0
Multi CAS
No
Molecular Formula
C52H74N10O14
Molecular Weight
1063.200000
Exact Mass
1062.538597
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CCC(=O)N)N
InChI
InChI=1S/C52H74N10O14/c1-29(2)23-34(55-44(67)33(53)19-20-42(54)64)45(68)60-39(28-63)51(74)62-22-12-18-41(62)49(72)58-37(26-32-15-9-6-10-16-32)50(73)61-21-11-17-40(61)48(71)57-35(25-31-13-7-5-8-14-31)46(69)56-36(27-43(65)66)47(70)59-38(52(75)76)24-30(3)4/h5-10,13-16,29-30,33-41,63H,11-12,17-28,53H2,1-4H3,(H2,54,64)(H,55,67)(H,56,69)(H,57,71)(H,58,72)(H,59,70)(H,60,68)(H,65,66)(H,75,76)/t33-,34-,35-,36-,37-,38-,39-,40-,41-/m0/s1
InChIKey
LKWGVTVKKKGMDA-JBRKIFEHSA-N
Computed Properties
Structural Parameters
Heavy atom count
76
Aromatic heavy atom count
12
Fraction Csp3
0.56
Rotatable bonds
29
H-bond acceptors
13
H-bond donors
11
Molar refractivity
273.63
TPSA
379.16
LogP / Solubility
WLOGP
-1.4
MLOGP
-1.13
XLogP3
-1.7
Consensus LogP
-1.41
Log S (ESOL)
-3.75
Class (ESOL)
Poorly soluble
Log S (Ali)
-7.27
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.89
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)
-10.2
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
9
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