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CAS 126738-34-9 H-CYS-SER-CYS-LYS-ASP-MET-THR-ASP-LYS-GLU-CYS-LEU-ASN-PHE-CYS-HIS-GLN-ASP-VAL-ILE-TRP-OH molecular structure lightbox
CAS RN: 126738-34-9

H-CYS-SER-CYS-LYS-ASP-MET-THR-ASP-LYS-GLU-CYS-LEU-ASN-PHE-CYS-HIS-GLN-ASP-VAL-ILE-TRP-OH

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Batchno.20251123 100μg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS126738-34-9
  • Purity/Analytical Methods: >99.0%
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126738-34-9 / (3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(1R,4S,7S,10S,13S,16S,19S,22S,25R,28S,31R,36R,39S,42S,45S)-31-amino-7,22-bis(4-aminobutyl)-42-(2-amino-2-oxoethyl)-39-benzyl-4-(2-carboxyethyl)-10,19-bis(carboxymethyl)-13-[(1R)-1-hydroxyethyl]-28-(hydroxymethyl)-45-(2-methylpropyl)-16-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentacontane-36-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

Standard CAS: 126738-34-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
126738-34-9
Multi CAS
No
Molecular Formula
C105H156N28O34S5
Molecular Weight
2514.900000
Exact Mass
2513.997585
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC3=CNC=N3)NC(=O)[C@@H]4CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H]5CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4)CC6=CC=CC=C6)CC(=O)N)CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC5=O)CCCCN)CC(=O)O)CCSC)[C@@H](C)O)CC(=O)O)CCCCN)CCC(=O)O)CO)N
InChI
InChI=1S/C105H156N28O34S5/c1-9-51(6)83(103(164)126-71(105(166)167)35-54-41-112-58-22-14-13-21-56(54)58)132-102(163)82(50(4)5)131-97(158)70(40-81(144)145)124-88(149)61(25-27-76(109)136)117-93(154)66(36-55-42-111-48-113-55)121-101(162)75-45-170-169-44-57(108)85(146)127-72(43-134)98(159)130-73-46-171-172-47-74(100(161)119-64(33-49(2)3)91(152)122-67(37-77(110)137)94(155)120-65(92(153)129-75)34-53-19-11-10-12-20-53)128-89(150)62(26-28-78(138)139)116-86(147)59(23-15-17-30-106)114-96(157)69(39-80(142)143)125-104(165)84(52(7)135)133-90(151)63(29-32-168-8)118-95(156)68(38-79(140)141)123-87(148)60(115-99(73)160)24-16-18-31-107/h10-14,19-22,41-42,48-52,57,59-75,82-84,112,134-135H,9,15-18,23-40,43-47,106-108H2,1-8H3,(H2,109,136)(H2,110,137)(H,111,113)(H,114,157)(H,115,160)(H,116,147)(H,117,154)(H,118,156)(H,119,161)(H,120,155)(H,121,162)(H,122,152)(H,123,148)(H,124,149)(H,125,165)(H,126,164)(H,127,146)(H,128,150)(H,129,153)(H,130,159)(H,131,158)(H,132,163)(H,133,151)(H,138,139)(H,140,141)(H,142,143)(H,144,145)(H,166,167)/t51-,52+,57-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,82-,83-,84-/m0/s1
InChIKey
BOQKWORWRAYXSI-SQCNKGOOSA-N

Computed Properties

Structural Parameters

Heavy atom count
172
Aromatic heavy atom count
20
Fraction Csp3
0.58
Rotatable bonds
51
H-bond acceptors
38
H-bond donors
34
Molar refractivity
625.69
TPSA
1017.67

LogP / Solubility

WLOGP
-8.62
MLOGP
-7.31
XLogP3
-12.7
Consensus LogP
-9.54
Log S (ESOL)
-6.72
Class (ESOL)
Insoluble
Log S (Ali)
-13.96
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.97
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)
-24.18

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

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal] H330 (100%): Fatal if inhaled [Danger Acute toxicity, inhalation] H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation] H300+H330 (100%): Fatal if swallowed or if inhaled [Danger Acute toxicity, oral; acute toxicity, inhalation]
Precautionary Statement Codes
P260, P261, P262, P264, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P316, P320, P321, P330, P361+P364, P403+P233, P405, and P501 P260, P264, P270, P271, P284, P301+P316, P304+P340, P316, P320, P321, P330, P403+P233, P405, and P501

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