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CAS 729589-58-6 2-(2-FUROYL)-LEU-ILE-GLY-ARG-LEU-ORN-NH2 molecular structure lightbox
CAS RN: 729589-58-6

2-(2-FUROYL)-LEU-ILE-GLY-ARG-LEU-ORN-NH2

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250613 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS729589-58-6
  • Purity/Analytical Methods: >99.0%
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729589-58-6 / N-[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,5-diamino-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]furan-2-carboxamide

Standard CAS: 729589-58-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
729589-58-6
Multi CAS
Yes
Molecular Formula
C36H63N11O8
Molecular Weight
778.000000
Exact Mass
777.486108
InChI
InChI=1S/C36H63N11O8/c1-7-22(6)29(47-33(52)26(18-21(4)5)46-34(53)27-13-10-16-55-27)35(54)42-19-28(48)43-24(12-9-15-41-36(39)40)31(50)45-25(17-20(2)3)32(51)44-23(30(38)49)11-8-14-37/h10,13,16,20-26,29H,7-9,11-12,14-15,17-19,37H2,1-6H3,(H2,38,49)(H,42,54)(H,43,48)(H,44,51)(H,45,50)(H,46,53)(H,47,52)(H4,39,40,41)/t22-,23-,24-,25-,26-,29-/m0/s1
InChIKey
OSKIRYSKGDEIOG-WTWMNNMUSA-N

Computed Properties

Structural Parameters

Heavy atom count
55
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
26
H-bond acceptors
10
H-bond donors
10
Molar refractivity
206.45
TPSA
321.25

LogP / Solubility

WLOGP
-1.15
MLOGP
-0.94
XLogP3
0.4
Consensus LogP
-0.56
Log S (ESOL)
-2.29
Class (ESOL)
Moderately soluble
Log S (Ali)
-5.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.88
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)
-8.28

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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