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CAS 2135542-85-5 L-Lysine, L-phenylalanyl-L-asparaginyl-L-tryptophyl-L-α-aspartyl-L-tyrosyl-L-seryl-L-leucyl-L-α-glutamyl-L-α-glutamyl-L-leucyl-L-arginyl-L-α-glutamyl-L-lysyl-L-alanyl-L-lysyl-L-tyrosyl- molecular structure lightbox
CAS RN: 2135542-85-5

L-Lysine, L-phenylalanyl-L-asparaginyl-L-tryptophyl-L-α-aspartyl-L-tyrosyl-L-seryl-L-leucyl-L-α-glutamyl-L-α-glutamyl-L-leucyl-L-arginyl-L-α-glutamyl-L-lysyl-L-alanyl-L-lysyl-L-tyrosyl-

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Batchno.20250507 10mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS2135542-85-5
  • Purity/Analytical Methods: >99.0%
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2135542-85-5 / (2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid

Standard CAS: 2135542-85-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2135542-85-5
Multi CAS
No
Molecular Formula
C103H151N25O30
Molecular Weight
2219.400000
Exact Mass
2219.109223
SMILES
C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC5=CC=CC=C5)N
InChI
InChI=1S/C103H151N25O30/c1-54(2)44-73(94(149)116-68(25-17-43-111-103(109)110)89(144)117-69(34-37-82(133)134)91(146)115-66(22-11-14-40-104)88(143)113-56(5)86(141)114-67(23-12-15-41-105)90(145)124-75(47-58-26-30-61(130)31-27-58)96(151)120-72(102(157)158)24-13-16-42-106)122-93(148)71(36-39-84(137)138)118-92(147)70(35-38-83(135)136)119-95(150)74(45-55(3)4)123-101(156)80(53-129)128-97(152)76(48-59-28-32-62(131)33-29-59)125-100(155)79(51-85(139)140)127-98(153)77(49-60-52-112-65-21-10-9-20-63(60)65)126-99(154)78(50-81(108)132)121-87(142)64(107)46-57-18-7-6-8-19-57/h6-10,18-21,26-33,52,54-56,64,66-80,112,129-131H,11-17,22-25,34-51,53,104-107H2,1-5H3,(H2,108,132)(H,113,143)(H,114,141)(H,115,146)(H,116,149)(H,117,144)(H,118,147)(H,119,150)(H,120,151)(H,121,142)(H,122,148)(H,123,156)(H,124,145)(H,125,155)(H,126,154)(H,127,153)(H,128,152)(H,133,134)(H,135,136)(H,137,138)(H,139,140)(H,157,158)(H4,109,110,111)/t56-,64-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-/m0/s1
InChIKey
XXXUQIQFHGYPLZ-OHLZCOAGSA-N

Computed Properties

Structural Parameters

Heavy atom count
158
Aromatic heavy atom count
27
Fraction Csp3
0.52
Rotatable bonds
75
H-bond acceptors
30
H-bond donors
33
Molar refractivity
568.48
TPSA
937.65

LogP / Solubility

WLOGP
-5.28
MLOGP
-4.41
XLogP3
-12
Consensus LogP
-7.23
Log S (ESOL)
-5.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-13.95
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.7
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)
-20.01

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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