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CAS 99700-50-2 Tos-Gly-Pro-Arg-ANBA-IPA molecular structure lightbox
CAS RN: 99700-50-2

Tos-Gly-Pro-Arg-ANBA-IPA

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Batch No.PackageAvailabilityInquiry
Batchno.20250430 10mg Out of stock Inquiry
  • Product code: starshine_CAS99700-50-2
  • Purity/Analytical Methods: >99.0%
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99700-50-2 / (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-[4-nitro-3-(propan-2-ylcarbamoyl)anilino]-1-oxopentan-2-yl]-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide

Standard CAS: 99700-50-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
99700-50-2
Multi CAS
Yes
Molecular Formula
C30H41N9O8S
Molecular Weight
687.800000
Exact Mass
687.279880
InChI
InChI=1S/C30H41N9O8S/c1-18(2)35-27(41)22-16-20(10-13-24(22)39(44)45)36-28(42)23(6-4-14-33-30(31)32)37-29(43)25-7-5-15-38(25)26(40)17-34-48(46,47)21-11-8-19(3)9-12-21/h8-13,16,18,23,25,34H,4-7,14-15,17H2,1-3H3,(H,35,41)(H,36,42)(H,37,43)(H4,31,32,33)/t23-,25-/m0/s1
InChIKey
DYZFADUXBXXXMO-ZCYQVOJMSA-N

Computed Properties

Structural Parameters

Heavy atom count
48
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
15
H-bond acceptors
9
H-bond donors
6
Molar refractivity
177.27
TPSA
261.32

LogP / Solubility

WLOGP
0.49
MLOGP
0.49
XLogP3
0.7
Consensus LogP
0.56
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.34
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)
-6.57

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
5

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