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CAS 137339-65-2 SER-PHE-LEU-LEU-ARG-ASN-PRO-ASN-ASP-LYS-TYR-GLU-PRO-PHE molecular structure lightbox
CAS RN: 137339-65-2

SER-PHE-LEU-LEU-ARG-ASN-PRO-ASN-ASP-LYS-TYR-GLU-PRO-PHE

Product Availability

Available package options are listed below.

1 package records1 with current stock
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251102 1mg / 5mg / 25mg Confirm by inquiry Shanghai, Shandong, Hebei Inquiry
  • Product code: starshine_CAS137339-65-2
  • Purity/Analytical Methods: >99.0%
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137339-65-2 / (4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid

Standard CAS: 137339-65-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
137339-65-2
Multi CAS
No
Molecular Formula
C81H118N20O23
Molecular Weight
1739.900000
Exact Mass
1738.867870
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)O)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CO)N
InChI
InChI=1S/C81H118N20O23/c1-43(2)34-53(93-71(114)54(35-44(3)4)94-73(116)55(92-67(110)49(83)42-102)36-45-16-7-5-8-17-45)70(113)90-51(21-13-31-88-81(86)87)69(112)98-59(40-64(85)105)79(122)101-33-15-22-61(101)76(119)97-57(39-63(84)104)74(117)96-58(41-66(108)109)75(118)89-50(20-11-12-30-82)68(111)95-56(37-47-24-26-48(103)27-25-47)72(115)91-52(28-29-65(106)107)78(121)100-32-14-23-62(100)77(120)99-60(80(123)124)38-46-18-9-6-10-19-46/h5-10,16-19,24-27,43-44,49-62,102-103H,11-15,20-23,28-42,82-83H2,1-4H3,(H2,84,104)(H2,85,105)(H,89,118)(H,90,113)(H,91,115)(H,92,110)(H,93,114)(H,94,116)(H,95,111)(H,96,117)(H,97,119)(H,98,112)(H,99,120)(H,106,107)(H,108,109)(H,123,124)(H4,86,87,88)/t49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-/m0/s1
InChIKey
OXHYRVSBKWIFES-WWSDOYNLSA-N

Computed Properties

Structural Parameters

Heavy atom count
124
Aromatic heavy atom count
18
Fraction Csp3
0.54
Rotatable bonds
53
H-bond acceptors
23
H-bond donors
23
Molar refractivity
443.22
TPSA
713.2

LogP / Solubility

WLOGP
-5.29
MLOGP
-4.47
XLogP3
-7.4
Consensus LogP
-5.72
Log S (ESOL)
-3.91
Class (ESOL)
Poorly soluble
Log S (Ali)
-10.01
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.94
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)
-17.09

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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