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CAS 152286-31-2 H-TYR-GLU-VAL-HIS-HIS-GLN-LYS-LEU-VAL-PHE-PHE-OH molecular structure lightbox
CAS RN: 152286-31-2

H-TYR-GLU-VAL-HIS-HIS-GLN-LYS-LEU-VAL-PHE-PHE-OH

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250524 1mg / 5mg / 25mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS152286-31-2
  • Purity/Analytical Methods: >99.0%
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152286-31-2 / (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid

Standard CAS: 152286-31-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
152286-31-2
Multi CAS
No
Molecular Formula
C71H99N17O16
Molecular Weight
1446.600000
Exact Mass
1445.745570
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](CC4=CN=CN4)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC5=CC=C(C=C5)O)N
InChI
InChI=1S/C71H99N17O16/c1-39(2)29-52(68(100)88-60(41(5)6)69(101)84-53(31-42-15-9-7-10-16-42)65(97)86-56(71(103)104)32-43-17-11-8-12-18-43)82-62(94)49(19-13-14-28-72)80-63(95)50(24-26-57(74)90)81-66(98)54(33-45-35-75-37-77-45)83-67(99)55(34-46-36-76-38-78-46)85-70(102)59(40(3)4)87-64(96)51(25-27-58(91)92)79-61(93)48(73)30-44-20-22-47(89)23-21-44/h7-12,15-18,20-23,35-41,48-56,59-60,89H,13-14,19,24-34,72-73H2,1-6H3,(H2,74,90)(H,75,77)(H,76,78)(H,79,93)(H,80,95)(H,81,98)(H,82,94)(H,83,99)(H,84,101)(H,85,102)(H,86,97)(H,87,96)(H,88,100)(H,91,92)(H,103,104)/t48-,49-,50-,51-,52-,53-,54-,55-,56-,59-,60-/m0/s1
InChIKey
VCLPDRBVMCWMCN-JQNWNMCVSA-N

Computed Properties

Structural Parameters

Heavy atom count
104
Aromatic heavy atom count
28
Fraction Csp3
0.48
Rotatable bonds
45
H-bond acceptors
18
H-bond donors
18
Molar refractivity
378.94
TPSA
538.32

LogP / Solubility

WLOGP
-0.77
MLOGP
-0.53
XLogP3
-2.5
Consensus LogP
-1.27
Log S (ESOL)
-5.55
Class (ESOL)
Slightly soluble
Log S (Ali)
-10.87
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.82
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)
-12.09

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
10

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