![CAS 149606-27-9 (2S)-2-[[(2S)-2-dimethylamino-3-methyl-butanoyl]amino]-N-[(3R,4S,5S)-3 -methoxy-1-[(3R)-3-[(1R,2R)-1-methoxy-2-(phenethylcarbamoyl)propyl]pyr rolidin-1-yl]-5-methyl-1-oxo-heptan-4-yl]-N,3-dimethyl-butanamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/149606-27-9.gif)
CAS RN: 149606-27-9
(2S)-2-[[(2S)-2-dimethylamino-3-methyl-butanoyl]amino]-N-[(3R,4S,5S)-3 -methoxy-1-[(3R)-3-[(1R,2R)-1-methoxy-2-(phenethylcarbamoyl)propyl]pyr rolidin-1-yl]-5-methyl-1-oxo-heptan-4-yl]-N,3-dimethyl-butanamide
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251001 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS149606-27-9
- Purity/Analytical Methods: >99.0%
149606-27-9 / (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
Basic Information
CAS
149606-27-9
Multi CAS
No
Molecular Formula
C39H67N5O6
Molecular Weight
702.000000
Exact Mass
701.509135
SMILES
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)NCCC2=CC=CC=C2)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C
InChI
InChI=1S/C39H67N5O6/c1-13-27(6)35(43(10)39(48)33(25(2)3)41-38(47)34(26(4)5)42(8)9)31(49-11)24-32(45)44-23-17-20-30(44)36(50-12)28(7)37(46)40-22-21-29-18-15-14-16-19-29/h14-16,18-19,25-28,30-31,33-36H,13,17,20-24H2,1-12H3,(H,40,46)(H,41,47)/t27-,28+,30-,31+,33-,34-,35-,36+/m0/s1
InChIKey
DZMVCVHATYROOS-ZBFGKEHZSA-N
Computed Properties
Structural Parameters
Heavy atom count
50
Aromatic heavy atom count
6
Fraction Csp3
0.74
Rotatable bonds
20
H-bond acceptors
7
H-bond donors
2
Molar refractivity
198.36
TPSA
120.52
LogP / Solubility
WLOGP
3.99
MLOGP
3.57
XLogP3
5.2
Consensus LogP
4.25
Log S (ESOL)
-5.48
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.94
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8
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![CAS 149646-83-3 6,6′-[[(1R,3R)-1,3-DIMETHYL-1,3-PROPANEDIYL]BIS(OXY)]BIS[4,8-BIS(T-BUTYL)-2,10-DIMETHOXY-BIBENZO[D,F][1,3,2]DIOXAPHOSPHEPIN molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/149646-83-3.gif)
