![CAS 159857-64-4 L-Lysinamide, L-phenylalanyl-N-[4- (hydroxymethyl)phenyl]-N6-[(4- methoxyphenyl)diphenylmethyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/159857-64-4.gif)
CAS RN: 159857-64-4
L-Lysinamide, L-phenylalanyl-N-[4- (hydroxymethyl)phenyl]-N6-[(4- methoxyphenyl)diphenylmethyl]-
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock1 grade group
- Product code: starshine_CAS159857-64-4
- Purity/Analytical Methods: >99.0%
159857-64-4 / (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide
Basic Information
CAS
159857-64-4
Multi CAS
No
Molecular Formula
C42H46N4O4
Molecular Weight
670.800000
Exact Mass
670.351906
SMILES
COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)NCCCC[C@@H](C(=O)NC4=CC=C(C=C4)CO)NC(=O)[C@H](CC5=CC=CC=C5)N
InChI
InChI=1S/C42H46N4O4/c1-50-37-26-22-35(23-27-37)42(33-15-7-3-8-16-33,34-17-9-4-10-18-34)44-28-12-11-19-39(41(49)45-36-24-20-32(30-47)21-25-36)46-40(48)38(43)29-31-13-5-2-6-14-31/h2-10,13-18,20-27,38-39,44,47H,11-12,19,28-30,43H2,1H3,(H,45,49)(H,46,48)/t38-,39-/m0/s1
InChIKey
VLSKQONNNJIFRJ-YDAXCOIMSA-N
Computed Properties
Structural Parameters
Heavy atom count
50
Aromatic heavy atom count
30
Fraction Csp3
0.24
Rotatable bonds
17
H-bond acceptors
6
H-bond donors
5
Molar refractivity
198.66
TPSA
125.71
LogP / Solubility
WLOGP
5.93
MLOGP
5.28
XLogP3
6
Consensus LogP
5.74
Log S (ESOL)
-7.06
Class (ESOL)
Insoluble
Log S (Ali)
-9.34
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.98
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)
-2.6
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
6
Customers Also Viewed
-
![CAS 159858-21-6 L-Ornithine, N5-(aMinocarbonyl)-N2-[N-[(9H-fluoren-9-ylMethoxy)carbonyl]-L-valyl]- molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
L-Ornithine, N5-(aMinocarbonyl)-N2-[N-[(9H-fluoren-9-ylMethoxy)carbonyl]-L-valyl]-
- CAS RN: 159858-21-6
- Product Code: SSC-067841
-
(S)-2-((S)-2-amino-3-methylbutanamido)-5-ureidopentanoic acid
- CAS RN: 159858-33-0
- Product Code: SSC-067843
-
Polypodine B 20,22-acetonide
- CAS RN: 159858-85-2
- Product Code: starshine_CAS159858-85-2
- Purity/Analytical method: >99.0%
-
-
-
![CAS 159858-21-6 L-Ornithine, N5-(aMinocarbonyl)-N2-[N-[(9H-fluoren-9-ylMethoxy)carbonyl]-L-valyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/159858-21-6.gif)
