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CAS 1541011-97-5 Pep2-8 molecular structure lightbox
CAS RN: 1541011-97-5

Pep2-8

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6 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250511 100mg Out of stock Inquiry
Batchno.20250331 1mg / 5mg / 10mg Confirm by inquiry Shanghai, Shandong 5-7 business days Inquiry
Batchno.20251119 25mg Out of stock Inquiry
Batchno.20250201 50mg Out of stock Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260213 1mg In stock Inquiry
Batchno.20260405 5mg In stock Inquiry
  • Product code: starshine_CAS1541011-97-5
  • Purity/Analytical Methods: >99.0%
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1541011-97-5 / (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Standard CAS: 1541011-97-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1541011-97-5
Multi CAS
No
Molecular Formula
C83H110N16O24
Molecular Weight
1715.900000
Exact Mass
1714.787888
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC5=CNC6=CC=CC=C65)C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)C)O
InChI
InChI=1S/C83H110N16O24/c1-40(2)31-57(74(114)94-62(36-66(109)110)77(117)92-61(79(119)97-67(41(3)4)71(84)111)35-49-38-86-54-22-16-14-20-52(49)54)90-75(115)58(33-47-23-25-50(104)26-24-47)91-73(113)56(28-30-65(107)108)88-72(112)55(27-29-64(105)106)89-76(116)60(34-48-37-85-53-21-15-13-19-51(48)53)93-80(120)63(39-100)96-82(122)70(44(8)102)99-78(118)59(32-46-17-11-10-12-18-46)95-81(121)68(42(5)6)98-83(123)69(43(7)101)87-45(9)103/h10-26,37-38,40-44,55-63,67-70,85-86,100-102,104H,27-36,39H2,1-9H3,(H2,84,111)(H,87,103)(H,88,112)(H,89,116)(H,90,115)(H,91,113)(H,92,117)(H,93,120)(H,94,114)(H,95,121)(H,96,122)(H,97,119)(H,98,123)(H,99,118)(H,105,106)(H,107,108)(H,109,110)/t43-,44-,55+,56+,57+,58+,59+,60+,61+,62+,63+,67+,68+,69+,70+/m1/s1
InChIKey
ORPZALWAWWEEDP-NXXUBLNKSA-N

Computed Properties

Structural Parameters

Heavy atom count
123
Aromatic heavy atom count
30
Fraction Csp3
0.46
Rotatable bonds
49
H-bond acceptors
21
H-bond donors
23
Molar refractivity
441.5
TPSA
645.79

LogP / Solubility

WLOGP
-2.25
MLOGP
-1.8
XLogP3
1.2
Consensus LogP
-0.95
Log S (ESOL)
-6.01
Class (ESOL)
Insoluble
Log S (Ali)
-12.01
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.83
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)
-14.78

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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