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CAS 1872382-47-2 UNC3866 molecular structure lightbox
CAS RN: 1872382-47-2

UNC3866

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Batchno.20260212 5mg / 25mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1872382-47-2
  • Purity/Analytical Methods: >99.0%
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1872382-47-2 / methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoate

Standard CAS: 1872382-47-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1872382-47-2
Multi CAS
No
Molecular Formula
C43H66N6O8
Molecular Weight
795.000000
Exact Mass
794.494213
SMILES
CCN(CC)CCCC[C@@H](C(=O)N[C@@H](CO)C(=O)OC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=CC=C(C=C2)C(C)(C)C
InChI
InChI=1S/C43H66N6O8/c1-10-49(11-2)24-16-15-19-33(39(53)48-36(27-50)42(56)57-9)45-41(55)34(25-28(3)4)46-37(51)29(5)44-40(54)35(26-30-17-13-12-14-18-30)47-38(52)31-20-22-32(23-21-31)43(6,7)8/h12-14,17-18,20-23,28-29,33-36,50H,10-11,15-16,19,24-27H2,1-9H3,(H,44,54)(H,45,55)(H,46,51)(H,47,52)(H,48,53)/t29-,33-,34-,35-,36-/m0/s1
InChIKey
UMRRDXVUROEIKJ-JCXBGQGISA-N

Computed Properties

Structural Parameters

Heavy atom count
57
Aromatic heavy atom count
12
Fraction Csp3
0.58
Rotatable bonds
23
H-bond acceptors
9
H-bond donors
6
Molar refractivity
220.13
TPSA
195.27

LogP / Solubility

WLOGP
3.01
MLOGP
2.72
XLogP3
5.5
Consensus LogP
3.74
Log S (ESOL)
-5.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.08
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)
-5.43

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
6.5

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