![CAS 70382-26-2 benzyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate:hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/70382-26-2.gif)
CAS RN: 70382-26-2
benzyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate:hydrochloride
Product Availability
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4 package records4 with current stock2 grade groups
- Product code: starshine_CAS70382-26-2
- Purity/Analytical Methods: >99.0%
70382-26-2 / benzyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride
Basic Information
CAS
70382-26-2
Multi CAS
Yes
Molecular Formula
C33H37CLN6O6
Molecular Weight
649.100000
Exact Mass
648.246311
InChI
InChI=1S/C33H36N6O6.ClH/c1-21-17-29(40)45-28-19-24(14-15-25(21)28)37-30(41)26(13-8-16-36-32(34)35)38-31(42)27(18-22-9-4-2-5-10-22)39-33(43)44-20-23-11-6-3-7-12-23;/h2-7,9-12,14-15,17,19,26-27H,8,13,16,18,20H2,1H3,(H,37,41)(H,38,42)(H,39,43)(H4,34,35,36);1H/t26-,27-;/m0./s1
InChIKey
NXIWJKWURGALDP-WMXJXTQLSA-N
Computed Properties
Structural Parameters
Heavy atom count
46
Aromatic heavy atom count
22
Fraction Csp3
0.24
Rotatable bonds
13
H-bond acceptors
7
H-bond donors
5
Molar refractivity
178.64
TPSA
191.14
LogP / Solubility
WLOGP
3.54
MLOGP
3.17
XLogP3
3.54
Consensus LogP
3.42
Log S (ESOL)
-5.59
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.44
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.38
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)
-4.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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