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CAS 173326-37-9 N-CIS-2,6-DIMETHYLPIPERIDINOCARBONYL-BETA-TBU-ALA-D-TRP(1-METHOXYCARBONYL)-D-NLE-OH molecular structure lightbox
CAS RN: 173326-37-9

N-CIS-2,6-DIMETHYLPIPERIDINOCARBONYL-BETA-TBU-ALA-D-TRP(1-METHOXYCARBONYL)-D-NLE-OH

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2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251230 1mg In stock Shanghai Inquiry
Batchno.20251216 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS173326-37-9
  • Purity/Analytical Methods: >99.0%
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173326-37-9 / (2R)-2-[[(2R)-2-[[(2S)-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]-4,4-dimethylpentanoyl]amino]-3-(1-methoxycarbonylindol-3-yl)propanoyl]amino]hexanoic acid

Standard CAS: 173326-37-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
173326-37-9
Multi CAS
No
Molecular Formula
C34H51N5O7
Molecular Weight
641.800000
Exact Mass
641.378849
SMILES
CCCC[C@H](C(=O)O)NC(=O)[C@@H](CC1=CN(C2=CC=CC=C21)C(=O)OC)NC(=O)[C@H](CC(C)(C)C)NC(=O)N3[C@@H](CCC[C@@H]3C)C
InChI
InChI=1S/C34H51N5O7/c1-8-9-16-25(31(42)43)35-29(40)26(18-23-20-38(33(45)46-7)28-17-11-10-15-24(23)28)36-30(41)27(19-34(4,5)6)37-32(44)39-21(2)13-12-14-22(39)3/h10-11,15,17,20-22,25-27H,8-9,12-14,16,18-19H2,1-7H3,(H,35,40)(H,36,41)(H,37,44)(H,42,43)/t21-,22+,25-,26-,27+/m1/s1
InChIKey
LPAHKJMGDSJDRG-DJYQTOCQSA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
9
Fraction Csp3
0.62
Rotatable bonds
12
H-bond acceptors
7
H-bond donors
4
Molar refractivity
175.47
TPSA
159.07

LogP / Solubility

WLOGP
4.82
MLOGP
4.29
XLogP3
5.8
Consensus LogP
4.97
Log S (ESOL)
-6.21
Class (ESOL)
Insoluble
Log S (Ali)
-8.3
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.27
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.21

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6.5

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