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CAS 1799706-65-2 L-Phenylalanine, N-methyl-L-valyl-L-valyl-(3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoyl-(αR,βR,2S)-β-methoxy-α-methyl-2-pyrrolidinepropanoyl-, sodium salt (1:1) molecular structure lightbox
CAS RN: 1799706-65-2

L-Phenylalanine, N-methyl-L-valyl-L-valyl-(3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoyl-(αR,βR,2S)-β-methoxy-α-methyl-2-pyrrolidinepropanoyl-, sodium salt (1:1)

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  • Product code: starshine_CAS1799706-65-2
  • Purity/Analytical Methods: >99.0%
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1799706-65-2 / sodium (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate

Standard CAS: 1799706-65-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1799706-65-2
Multi CAS
No
Molecular Formula
C39H64N5NaO8
Molecular Weight
753.900000
Exact Mass
753.465258
SMILES
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)[O-])OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC.[Na+]
InChI
InChI=1S/C39H65N5O8.Na/c1-12-25(6)34(43(9)38(48)33(24(4)5)42-37(47)32(40-8)23(2)3)30(51-10)22-31(45)44-20-16-19-29(44)35(52-11)26(7)36(46)41-28(39(49)50)21-27-17-14-13-15-18-27;/h13-15,17-18,23-26,28-30,32-35,40H,12,16,19-22H2,1-11H3,(H,41,46)(H,42,47)(H,49,50);/q;+1/p-1/t25-,26+,28-,29-,30+,32-,33-,34-,35+;/m0./s1
InChIKey
LGMDBXMBHWLORJ-KMYLZLQDSA-M

Computed Properties

Structural Parameters

Heavy atom count
53
Aromatic heavy atom count
6
Fraction Csp3
0.72
Rotatable bonds
21
H-bond acceptors
9
H-bond donors
3
Molar refractivity
197.66
TPSA
169.44

LogP / Solubility

WLOGP
-1.23
MLOGP
-1.01
XLogP3
-1.23
Consensus LogP
-1.16
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.86
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.06
Class (SILICOS-IT)
Insoluble

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)
-8.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8.5

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