![CAS 866924-39-2 Carbamic acid, N-[(5S)-5-[[(2R,3S)-3-(formylhydroxyamino)-2-(2-methylpropyl)-1-oxohexyl]amino]-6-oxo-6-(2-thiazolylamino)hexyl]-, phenylmethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/866924-39-2.gif)
CAS RN: 866924-39-2
Carbamic acid, N-[(5S)-5-[[(2R,3S)-3-(formylhydroxyamino)-2-(2-methylpropyl)-1-oxohexyl]amino]-6-oxo-6-(2-thiazolylamino)hexyl]-, phenylmethyl ester
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS866924-39-2
- Purity/Analytical Methods: >99.0%
866924-39-2 / benzyl N-[(5S)-5-[[(2R,3S)-3-[formyl(hydroxy)amino]-2-(2-methylpropyl)hexanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]carbamate
Basic Information
CAS
866924-39-2
Multi CAS
Yes
Molecular Formula
C28H41N5O6S
Molecular Weight
575.700000
Exact Mass
575.277755
InChI
InChI=1S/C28H41N5O6S/c1-4-10-24(33(38)19-34)22(17-20(2)3)25(35)31-23(26(36)32-27-29-15-16-40-27)13-8-9-14-30-28(37)39-18-21-11-6-5-7-12-21/h5-7,11-12,15-16,19-20,22-24,38H,4,8-10,13-14,17-18H2,1-3H3,(H,30,37)(H,31,35)(H,29,32,36)/t22-,23+,24+/m1/s1
InChIKey
SKJLITFHSZNZMQ-SGNDLWITSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
11
Fraction Csp3
0.54
Rotatable bonds
18
H-bond acceptors
8
H-bond donors
4
Molar refractivity
152.49
TPSA
149.96
LogP / Solubility
WLOGP
4.34
MLOGP
3.87
XLogP3
4.1
Consensus LogP
4.1
Log S (ESOL)
-5.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.42
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.17
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)
-3.15
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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![CAS 867006-13-1 2,9-Diazaspiro[5.5]undecane, 2-(phenylmethyl)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/867006-13-1.gif)