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CAS 133304-81-1 L-Cysteinamide, D-phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L-threonyl-N-[1-[(acetyloxy)methyl]-2-hydroxypropyl]-, cyclic (2→7)-disulfide, [R-(R*,R*)]- (9CI) molecular structure lightbox
CAS RN: 133304-81-1

L-Cysteinamide, D-phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L-threonyl-N-[1-[(acetyloxy)methyl]-2-hydroxypropyl]-, cyclic (2→7)-disulfide, [R-(R*,R*)]- (9CI)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260302 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS133304-81-1
  • Purity/Analytical Methods: >99.0%
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133304-81-1 / [2-[[10-(4-aminobutyl)-19-[(2-amino-3-phenylpropanoyl)amino]-16-benzyl-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutyl] acetate

Standard CAS: 133304-81-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
133304-81-1
Multi CAS
No
Molecular Formula
C51H68N10O11S2
Molecular Weight
1061.300000
Exact Mass
1060.451045
SMILES
CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)N)C(=O)NC(COC(=O)C)C(C)O)O
InChI
InChI=1S/C51H68N10O11S2/c1-29(62)41(26-72-31(3)64)58-50(70)43-28-74-73-27-42(59-45(65)36(53)22-32-14-6-4-7-15-32)49(69)56-39(23-33-16-8-5-9-17-33)47(67)57-40(24-34-25-54-37-19-11-10-18-35(34)37)48(68)55-38(20-12-13-21-52)46(66)61-44(30(2)63)51(71)60-43/h4-11,14-19,25,29-30,36,38-44,54,62-63H,12-13,20-24,26-28,52-53H2,1-3H3,(H,55,68)(H,56,69)(H,57,67)(H,58,70)(H,59,65)(H,60,71)(H,61,66)
InChIKey
KCIXTRWISIYAAS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
74
Aromatic heavy atom count
21
Fraction Csp3
0.45
Rotatable bonds
18
H-bond acceptors
15
H-bond donors
12
Molar refractivity
281.6
TPSA
338.29

LogP / Solubility

WLOGP
-0.23
MLOGP
-0.1
XLogP3
1.5
Consensus LogP
0.39
Log S (ESOL)
-5.29
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.52
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)
-9.36

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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