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CAS 258276-95-8 H-SER-CYS-SER-LEU-PRO-GLN-THR-SER-GLY-LEU-GLN-LYS-PRO-GLU-SER-NH2 molecular structure lightbox
CAS RN: 258276-95-8

H-SER-CYS-SER-LEU-PRO-GLN-THR-SER-GLY-LEU-GLN-LYS-PRO-GLU-SER-NH2

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260627 1mg / 2.5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS258276-95-8
  • Purity/Analytical Methods: >99.0%
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258276-95-8 / (4S)-4-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Standard CAS: 258276-95-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
258276-95-8
Multi CAS
No
Molecular Formula
C64H109N19O24S
Molecular Weight
1560.700000
Exact Mass
1559.761357
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C(C)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CO)N
InChI
InChI=1S/C64H109N19O24S/c1-30(2)22-38(57(100)72-34(13-16-46(67)89)54(97)75-37(10-6-7-19-65)63(106)82-20-8-11-44(82)60(103)74-36(15-18-49(92)93)55(98)77-40(26-85)51(69)94)71-48(91)24-70-53(96)41(27-86)79-62(105)50(32(5)88)81-56(99)35(14-17-47(68)90)73-61(104)45-12-9-21-83(45)64(107)39(23-31(3)4)76-58(101)42(28-87)78-59(102)43(29-108)80-52(95)33(66)25-84/h30-45,50,84-88,108H,6-29,65-66H2,1-5H3,(H2,67,89)(H2,68,90)(H2,69,94)(H,70,96)(H,71,91)(H,72,100)(H,73,104)(H,74,103)(H,75,97)(H,76,101)(H,77,98)(H,78,102)(H,79,105)(H,80,95)(H,81,99)(H,92,93)/t32-,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,50+/m1/s1
InChIKey
YEHDWBRMEXDYLT-RDEOYNLOSA-N

Computed Properties

Structural Parameters

Heavy atom count
108
Fraction Csp3
0.72
Rotatable bonds
50
H-bond acceptors
26
H-bond donors
24
Molar refractivity
380.31
TPSA
709.58

LogP / Solubility

WLOGP
-11.87
MLOGP
-10.29
XLogP3
-12.3
Consensus LogP
-11.49
Log S (ESOL)
1.26
Class (ESOL)
Highly soluble
Log S (Ali)
-3.79
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-5.95
Class (SILICOS-IT)
Slightly soluble

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)
-20.67

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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