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CAS 131334-43-5 H-HIS-CYS-LEU-GLY-LYS-TRP-LEU-GLY-HIS-PRO-ASP-LYS-PHE-OH molecular structure lightbox
CAS RN: 131334-43-5

H-HIS-CYS-LEU-GLY-LYS-TRP-LEU-GLY-HIS-PRO-ASP-LYS-PHE-OH

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250321 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS131334-43-5
  • Purity/Analytical Methods: >99.0%
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131334-43-5 / (3S)-3-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid

Standard CAS: 131334-43-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
131334-43-5
Multi CAS
No
Molecular Formula
C72H104N20O16S
Molecular Weight
1537.800000
Exact Mass
1536.765988
SMILES
CC(C)C[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CC6=CN=CN6)N
InChI
InChI=1S/C72H104N20O16S/c1-40(2)25-51(63(98)80-36-60(94)84-55(30-45-34-77-39-82-45)71(106)92-24-14-21-58(92)70(105)89-54(31-61(95)96)68(103)85-50(20-11-13-23-74)66(101)90-56(72(107)108)27-42-15-6-5-7-16-42)86-67(102)53(28-43-32-78-48-18-9-8-17-46(43)48)88-65(100)49(19-10-12-22-73)83-59(93)35-79-64(99)52(26-41(3)4)87-69(104)57(37-109)91-62(97)47(75)29-44-33-76-38-81-44/h5-9,15-18,32-34,38-41,47,49-58,78,109H,10-14,19-31,35-37,73-75H2,1-4H3,(H,76,81)(H,77,82)(H,79,99)(H,80,98)(H,83,93)(H,84,94)(H,85,103)(H,86,102)(H,87,104)(H,88,100)(H,89,105)(H,90,101)(H,91,97)(H,95,96)(H,107,108)/t47-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-/m0/s1
InChIKey
VTBYVGRYDXYLHZ-UVIWMAFZSA-N

Computed Properties

Structural Parameters

Heavy atom count
109
Aromatic heavy atom count
25
Fraction Csp3
0.53
Rotatable bonds
47
H-bond acceptors
20
H-bond donors
20
Molar refractivity
401.3
TPSA
566.22

LogP / Solubility

WLOGP
-2.36
MLOGP
-1.92
XLogP3
-4.8
Consensus LogP
-3.03
Log S (ESOL)
-4.95
Class (ESOL)
Slightly soluble
Log S (Ali)
-10.46
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.34
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)
-13.78

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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