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CAS 361443-81-4 G2-peptide molecular structure lightbox
CAS RN: 361443-81-4

G2-peptide

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251004 1mg In stock Shanghai, Shandong Inquiry
  • Product code: ICTG0466
  • Purity/Analytical Methods: >95.0%(HPLC)
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361443-81-4 / (2S,3R)-2-[[(2S)-2-[[(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-4-[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxybutanoic acid

Standard CAS: 361443-81-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
361443-81-4
Multi CAS
Yes
Molecular Formula
C90H155N13O54
Molecular Weight
2283.200000
Exact Mass
2281.978231
InChI
InChI=1S/C90H155N13O54/c1-27(2)47(102-77(135)34(93)13-9-11-15-91)80(138)94-28(3)76(134)100-36(79(137)99-35(14-10-12-16-92)78(136)103-48(29(4)112)82(139)140)17-46(117)101-81-49(95-30(5)113)58(123)69(41(22-108)142-81)151-83-50(96-31(6)114)59(124)72(44(25-111)147-83)154-88-68(133)73(155-90-75(65(130)56(121)40(21-107)146-90)157-85-52(98-33(8)116)61(126)71(43(24-110)149-85)153-87-67(132)63(128)54(119)38(19-105)144-87)57(122)45(150-88)26-141-89-74(64(129)55(120)39(20-106)145-89)156-84-51(97-32(7)115)60(125)70(42(23-109)148-84)152-86-66(131)62(127)53(118)37(18-104)143-86/h27-29,34-45,47-75,81,83-90,104-112,118-133H,9-26,91-93H2,1-8H3,(H,94,138)(H,95,113)(H,96,114)(H,97,115)(H,98,116)(H,99,137)(H,100,134)(H,101,117)(H,102,135)(H,103,136)(H,139,140)/t28-,29+,34-,35-,36-,37+,38+,39+,40+,41+,42+,43+,44+,45+,47-,48-,49+,50+,51+,52+,53-,54-,55+,56+,57+,58+,59+,60+,61+,62-,63-,64-,65-,66+,67+,68-,69+,70+,71+,72+,73-,74-,75-,81+,83-,84-,85-,86-,87-,88-,89-,90+/m0/s1
InChIKey
SUFZXARNDACTNQ-XHSQKUEPSA-N

Computed Properties

Structural Parameters

Heavy atom count
157
Fraction Csp3
0.88
Rotatable bonds
53
H-bond acceptors
56
H-bond donors
39
Molar refractivity
507.25
TPSA
1069.02

LogP / Solubility

WLOGP
-23.39
MLOGP
-20.33
XLogP3
-23.2
Consensus LogP
-22.31
Log S (ESOL)
4.24
Class (ESOL)
Highly soluble
Log S (Ali)
-1.4
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.45
Class (SILICOS-IT)
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)
-33.25

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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