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CAS 141136-83-6 TRAP-6 molecular structure lightbox
CAS RN: 141136-83-6

TRAP-6

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Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250715 5mg / 25mg / 100mg Confirm by inquiry Hebei, Shanghai Inquiry
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  • Product code: starshine_CAS141136-83-6
  • Purity/Analytical Methods: >99.0%
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141136-83-6 / (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid

Standard CAS: 141136-83-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
141136-83-6
Multi CAS
No
Molecular Formula
C34H56N10O9
Molecular Weight
748.900000
Exact Mass
748.423173
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)N
InChI
InChI=1S/C34H56N10O9/c1-18(2)13-23(30(49)40-22(11-8-12-39-34(37)38)29(48)44-26(33(52)53)16-27(36)46)42-31(50)24(14-19(3)4)43-32(51)25(41-28(47)21(35)17-45)15-20-9-6-5-7-10-20/h5-7,9-10,18-19,21-26,45H,8,11-17,35H2,1-4H3,(H2,36,46)(H,40,49)(H,41,47)(H,42,50)(H,43,51)(H,44,48)(H,52,53)(H4,37,38,39)/t21-,22-,23-,24-,25-,26-/m0/s1
InChIKey
HAGOWCONESKMDW-FRSCJGFNSA-N

Computed Properties

Structural Parameters

Heavy atom count
53
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
24
H-bond acceptors
10
H-bond donors
11
Molar refractivity
195.13
TPSA
336.54

LogP / Solubility

WLOGP
-2.92
MLOGP
-2.51
XLogP3
-3.8
Consensus LogP
-3.08
Log S (ESOL)
-1.14
Class (ESOL)
Soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.98
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)
-9.36

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
7

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