CAS RN: 219138-18-8
H-LYS(ABZ)-PRO-PRO-PNA
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS219138-18-8
- Purity/Analytical Methods: >99.0%
219138-18-8 / (2S)-1-[(2S)-1-[(2S)-2-amino-6-[(2-aminobenzoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide
Basic Information
CAS
219138-18-8
Multi CAS
No
Molecular Formula
C29H37N7O6
Molecular Weight
579.600000
Exact Mass
579.280532
SMILES
C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCNC(=O)C3=CC=CC=C3N)N)C(=O)NC4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C29H37N7O6/c30-22-8-2-1-7-21(22)26(37)32-16-4-3-9-23(31)28(39)35-18-6-11-25(35)29(40)34-17-5-10-24(34)27(38)33-19-12-14-20(15-13-19)36(41)42/h1-2,7-8,12-15,23-25H,3-6,9-11,16-18,30-31H2,(H,32,37)(H,33,38)/t23-,24-,25-/m0/s1
InChIKey
PYDKOXBAMHOEAF-SDHOMARFSA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
11
H-bond acceptors
8
H-bond donors
4
Molar refractivity
156.21
TPSA
194
LogP / Solubility
WLOGP
2.03
MLOGP
1.83
XLogP3
2.1
Consensus LogP
1.99
Log S (ESOL)
-4.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.78
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.43
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
No
Log Kp (skin permeation)
-4.82
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
6
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