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CAS 110652-62-5 PEPTIDE M molecular structure lightbox
CAS RN: 110652-62-5

PEPTIDE M

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Batchno.20250606 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS110652-62-5
  • Purity/Analytical Methods: >99.0%
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110652-62-5 / (4S)-4-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-[[2-[[(2S,3S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

Peptide M | C81H141N21O31 | Peptide M TFA salt

Standard CAS: 110652-62-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
110652-62-5
Multi CAS
Yes
Molecular Formula
C81H141N21O31
Molecular Weight
1905.100000
Exact Mass
1904.010237
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C81H141N21O31/c1-15-37(8)59(75(126)93-50(31-57(114)115)72(123)88-46(23-19-21-27-83)69(120)101-63(42(13)106)79(130)97-58(36(6)7)81(132)133)96-54(109)32-86-67(118)47(24-25-55(110)111)89-68(119)45(22-18-20-26-82)90-76(127)60(38(9)16-2)98-77(128)61(39(10)17-3)99-80(131)64(43(14)107)102-74(125)52(34-104)95-73(124)51(33-103)94-65(116)40(11)87-70(121)48(28-35(4)5)91-71(122)49(30-53(85)108)92-78(129)62(41(12)105)100-66(117)44(84)29-56(112)113/h35-52,58-64,103-107H,15-34,82-84H2,1-14H3,(H2,85,108)(H,86,118)(H,87,121)(H,88,123)(H,89,119)(H,90,127)(H,91,122)(H,92,129)(H,93,126)(H,94,116)(H,95,124)(H,96,109)(H,97,130)(H,98,128)(H,99,131)(H,100,117)(H,101,120)(H,102,125)(H,110,111)(H,112,113)(H,114,115)(H,132,133)/t37-,38-,39-,40-,41+,42+,43+,44-,45-,46-,47-,48-,49-,50-,51-,52-,58-,59-,60-,61-,62-,63-,64-/m0/s1
InChIKey
BHGSMPANCMIOOB-HMAOBDLHSA-N
Synonyms
Peptide M C81H141N21O31 Peptide M TFA salt DTNLASSTIIKEGIDKTV orb1679712

Computed Properties

Structural Parameters

Heavy atom count
133
Fraction Csp3
0.73
Rotatable bonds
66
H-bond acceptors
30
H-bond donors
30
Molar refractivity
468.06
TPSA
866.2

LogP / Solubility

WLOGP
-10.79
MLOGP
-9.29
XLogP3
-14.2
Consensus LogP
-11.43
Log S (ESOL)
-0.5
Class (ESOL)
Very soluble
Log S (Ali)
-7.39
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11
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)
-22

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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