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CAS 158563-45-2 H-Met-Pro-D-Phe-Arg-D-Trp-Phe-Lys-Pro-Val-NH2 molecular structure lightbox
CAS RN: 158563-45-2

H-Met-Pro-D-Phe-Arg-D-Trp-Phe-Lys-Pro-Val-NH2

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250522 100mg In stock Shanghai Inquiry
Batchno.20250226 1g In stock Shanghai Inquiry
Batchno.20250825 250mg In stock Shanghai Inquiry
Batchno.20250207 50mg In stock Shanghai, Tianjin Inquiry
  • Product code: SSC-066865
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: 95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 158563-45-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g 95% 0 Out of Stock Shanghai Inquiry

158563-45-2 / (2S)-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxamide

Standard CAS: 158563-45-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
158563-45-2
Multi CAS
No
Molecular Formula
C61H87N15O9S
Molecular Weight
1206.500000
Exact Mass
1205.653191
SMILES
CC(C)[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC5=CC=CC=C5)NC(=O)[C@@H]6CCCN6C(=O)[C@H](CCSC)N
InChI
InChI=1S/C61H87N15O9S/c1-37(2)51(52(64)77)74-58(83)50-26-16-31-76(50)60(85)45(23-12-13-28-62)70-55(80)46(33-38-17-6-4-7-18-38)71-56(81)48(35-40-36-68-43-22-11-10-21-41(40)43)72-53(78)44(24-14-29-67-61(65)66)69-54(79)47(34-39-19-8-5-9-20-39)73-57(82)49-25-15-30-75(49)59(84)42(63)27-32-86-3/h4-11,17-22,36-37,42,44-51,68H,12-16,23-35,62-63H2,1-3H3,(H2,64,77)(H,69,79)(H,70,80)(H,71,81)(H,72,78)(H,73,82)(H,74,83)(H4,65,66,67)/t42-,44-,45-,46-,47+,48+,49-,50-,51-/m0/s1
InChIKey
KNFLNGRLKALWRF-LDXSYGEZSA-N

Computed Properties

Structural Parameters

Heavy atom count
86
Aromatic heavy atom count
21
Fraction Csp3
0.51
Rotatable bonds
33
H-bond acceptors
13
H-bond donors
12
Molar refractivity
331.17
TPSA
390.54

LogP / Solubility

WLOGP
0.49
MLOGP
0.55
XLogP3
2.3
Consensus LogP
1.11
Log S (ESOL)
-5.63
Class (ESOL)
Slightly soluble
Log S (Ali)
-9.81
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.87
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)
-9.73

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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