CAS RN: 1012317-71-3
N2-(1-Oxohexyl)-L-lysylglycyl-L-histidyl-L-lysinamide acetate (1:)
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260205 | 200mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1012317-71-3
- Purity/Analytical Methods: >99.0%
1012317-71-3 / acetic acid;(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-(hexanoylamino)hexanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanamide
Caprooyl Tetrapeptide-3 acetate | Caprooyl-Tetrapeptide-3 | acetic acid;(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-(hexanoylamino)hexanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanamide
Basic Information
CAS
1012317-71-3
Multi CAS
Yes
Molecular Formula
C28H51N9O7
Molecular Weight
625.800000
Exact Mass
625.391145
SMILES
CCCCCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCCCN)C(=O)N.CC(=O)O
InChI
InChI=1S/C26H47N9O5.C2H4O2/c1-2-3-4-11-22(36)33-20(10-6-8-13-28)25(39)31-16-23(37)34-21(14-18-15-30-17-32-18)26(40)35-19(24(29)38)9-5-7-12-27;1-2(3)4/h15,17,19-21H,2-14,16,27-28H2,1H3,(H2,29,38)(H,30,32)(H,31,39)(H,33,36)(H,34,37)(H,35,40);1H3,(H,3,4)/t19-,20-,21-;/m0./s1
InChIKey
UAAVFMYNDSZDNL-OCIDDWSYSA-N
Synonyms
Caprooyl Tetrapeptide-3 acetate
Caprooyl-Tetrapeptide-3
acetic acid;(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-(hexanoylamino)hexanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanamide
L-Lysinamide, N2-(1-oxohexyl)-L-lysylglycyl-L-histidyl-, acetate (1:?)
Caprooyl Tetrapeptide-3 (acetate)
Computed Properties
Structural Parameters
Heavy atom count
44
Aromatic heavy atom count
5
Fraction Csp3
0.68
Rotatable bonds
22
H-bond acceptors
9
H-bond donors
9
Molar refractivity
163.55
TPSA
277.51
LogP / Solubility
WLOGP
-1.06
MLOGP
-0.88
XLogP3
-1.06
Consensus LogP
-1
Log S (ESOL)
-1.68
Class (ESOL)
Soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-5.49
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)
-7.29
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
5.5
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