CAS RN: 412938-74-0
PubChem ID: 54581309
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250514 | 5mg / 25mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS412938-74-0
- Purity/Analytical Methods: >99.0%
412938-74-0 / (2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid
Basic Information
CAS
412938-74-0
Multi CAS
Yes
Molecular Formula
C93H156N34O27
Molecular Weight
2182.400000
Exact Mass
2181.187916
InChI
InChI=1S/C93H156N34O27/c1-48(2)72(126-71(136)44-109-77(140)64(41-68(99)133)124-83(146)60(30-20-38-108-93(104)105)120-85(148)62(122-76(139)54(97)45-128)39-52-21-8-6-9-22-52)88(151)111-43-70(135)114-65(46-129)78(141)110-42-69(134)112-49(3)74(137)115-55(25-12-15-33-94)80(143)117-57(27-14-17-35-96)84(147)127-73(51(5)131)89(152)125-66(47-130)87(150)123-63(40-53-23-10-7-11-24-53)86(149)119-59(29-19-37-107-92(102)103)81(144)118-58(28-18-36-106-91(100)101)79(142)113-50(4)75(138)116-56(26-13-16-34-95)82(145)121-61(90(153)154)31-32-67(98)132/h6-11,21-24,48-51,54-66,72-73,128-131H,12-20,25-47,94-97H2,1-5H3,(H2,98,132)(H2,99,133)(H,109,140)(H,110,141)(H,111,151)(H,112,134)(H,113,142)(H,114,135)(H,115,137)(H,116,138)(H,117,143)(H,118,144)(H,119,149)(H,120,148)(H,121,145)(H,122,139)(H,123,150)(H,124,146)(H,125,152)(H,126,136)(H,127,147)(H,153,154)(H4,100,101,106)(H4,102,103,107)(H4,104,105,108)/t49-,50-,51+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,72-,73-/m0/s1
InChIKey
XBNIXBCJICZFRR-GYDKITGDSA-N
Computed Properties
Structural Parameters
Heavy atom count
154
Aromatic heavy atom count
12
Fraction Csp3
0.6
Rotatable bonds
77
H-bond acceptors
33
H-bond donors
39
Molar refractivity
553.36
TPSA
1047.08
LogP / Solubility
WLOGP
-15.64
MLOGP
-13.53
XLogP3
-14.5
Consensus LogP
-14.56
Log S (ESOL)
1.51
Class (ESOL)
Highly soluble
Log S (Ali)
-6.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.11
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)
-27.14
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
10
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![CAS 412960-54-4 3-(4-Chlorophenyl)-4-[[[(4-chlorophenyl)amino]carbonyl]hydroxyamino]-5,5-dimethyl-2-oxo-1-imidazolidineaceticacid2-[3-(5-nitro-2-furanyl)-2-propen-1-ylidene]hydrazide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/412960-54-4.gif)
