[email protected]
CAS 134759-22-1 5(6)-(BIOTINAMIDOCAPROYLAMIDO) PENTYLTHI molecular structure lightbox
CAS RN: 134759-22-1

5(6)-(BIOTINAMIDOCAPROYLAMIDO) PENTYLTHI

Product Availability

Choose a grade to view its available package options.

7 package records7 with current stock3 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250221 1mg In stock Inquiry
Batchno.20251119 5mg In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250105 10mg In stock Shanghai Inquiry
Batchno.20250813 1mg In stock Shanghai Inquiry
Batchno.20250918 5mg In stock Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260116 1mg In stock Shanghai, Shandong, Guangdong Inquiry
Batchno.20250223 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS134759-22-1
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

134759-22-1 / 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[5-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]pentyl]hexanamide

Standard CAS: 134759-22-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
134759-22-1
Multi CAS
No
Molecular Formula
C42H50N6O8S2
Molecular Weight
831.000000
Exact Mass
830.313155
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCCCC(=O)NCCCCCNC(=S)NC3=CC4=C(C=C3)C5(C6=C(C=C(C=C6)O)OC7=C5C=CC(=C7)O)OC4=O)NC(=O)N2
InChI
InChI=1S/C42H50N6O8S2/c49-26-13-16-30-33(22-26)55-34-23-27(50)14-17-31(34)42(30)29-15-12-25(21-28(29)39(53)56-42)46-41(57)45-20-8-2-7-19-44-36(51)10-3-1-6-18-43-37(52)11-5-4-9-35-38-32(24-58-35)47-40(54)48-38/h12-17,21-23,32,35,38,49-50H,1-11,18-20,24H2,(H,43,52)(H,44,51)(H2,45,46,57)(H2,47,48,54)/t32-,35-,38-/m0/s1
InChIKey
MFVSXUVAYGNGJQ-INIOENKZSA-N

Computed Properties

Structural Parameters

Heavy atom count
58
Aromatic heavy atom count
18
Fraction Csp3
0.45
Rotatable bonds
18
H-bond acceptors
10
H-bond donors
8
Molar refractivity
224.55
TPSA
199.38

LogP / Solubility

WLOGP
5.64
MLOGP
5.04
XLogP3
4.3
Consensus LogP
4.99
Log S (ESOL)
-7.59
Class (ESOL)
Insoluble
Log S (Ali)
-10.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.9
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)
-3.78

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
8.5

Customers Also Viewed

Get In Touch

Contact Us