CAS RN: 1809784-29-9
(R)-2-((R)-2-acetamido-3-(4-hydroxyphenyl)propanamido)-N-((R)-1-amino-1-oxo-3-phenylpropan-2-yl)-5-guanidinopentanamide
Product Availability
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6 package records1 with current stock2 grade groups
- Product code: starshine_CAS1809784-29-9
- Purity/Analytical Methods: >99.0%
1809784-29-9 / (2R)-2-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide
Basic Information
CAS
1809784-29-9
Multi CAS
No
Molecular Formula
C26H35N7O5
Molecular Weight
525.600000
Exact Mass
525.269967
SMILES
CC(=O)N[C@H](CC1=CC=C(C=C1)O)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CC2=CC=CC=C2)C(=O)N
InChI
InChI=1S/C26H35N7O5/c1-16(34)31-22(15-18-9-11-19(35)12-10-18)25(38)32-20(8-5-13-30-26(28)29)24(37)33-21(23(27)36)14-17-6-3-2-4-7-17/h2-4,6-7,9-12,20-22,35H,5,8,13-15H2,1H3,(H2,27,36)(H,31,34)(H,32,38)(H,33,37)(H4,28,29,30)/t20-,21-,22-/m1/s1
InChIKey
AOUZPXZGMZUQQS-YPAWHYETSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
14
H-bond acceptors
6
H-bond donors
7
Molar refractivity
142.53
TPSA
215.02
LogP / Solubility
WLOGP
-0.81
MLOGP
-0.67
XLogP3
-0.9
Consensus LogP
-0.79
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.08
Class (SILICOS-IT)
Slightly soluble
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)
-6.5
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
5.5
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