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CAS 68521-88-0 ASP-ARG-VAL-TYR-ILE-HIS-PRO-PHE ACETATE SALT molecular structure lightbox
CAS RN: 68521-88-0

ASP-ARG-VAL-TYR-ILE-HIS-PRO-PHE ACETATE SALT

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  • Product code: starshine_CAS68521-88-0
  • Purity/Analytical Methods: >99.0%
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68521-88-0 / acetic acid;(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

Standard CAS: 68521-88-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
68521-88-0
Multi CAS
Yes
Molecular Formula
C52H75N13O14
Molecular Weight
1106.200000
Exact Mass
1105.555644
InChI
InChI=1S/C50H71N13O12.C2H4O2/c1-5-28(4)41(47(72)59-36(23-31-25-54-26-56-31)48(73)63-20-10-14-38(63)45(70)60-37(49(74)75)22-29-11-7-6-8-12-29)62-44(69)35(21-30-15-17-32(64)18-16-30)58-46(71)40(27(2)3)61-43(68)34(13-9-19-55-50(52)53)57-42(67)33(51)24-39(65)66;1-2(3)4/h6-8,11-12,15-18,25-28,33-38,40-41,64H,5,9-10,13-14,19-24,51H2,1-4H3,(H,54,56)(H,57,67)(H,58,71)(H,59,72)(H,60,70)(H,61,68)(H,62,69)(H,65,66)(H,74,75)(H4,52,53,55);1H3,(H,3,4)/t28-,33-,34-,35-,36-,37-,38-,40-,41-;/m0./s1
InChIKey
VBTZKFAHKJXHBA-PIONDTTLSA-N

Computed Properties

Structural Parameters

Heavy atom count
79
Aromatic heavy atom count
17
Fraction Csp3
0.5
Rotatable bonds
29
H-bond acceptors
14
H-bond donors
14
Molar refractivity
285.95
TPSA
446.14

LogP / Solubility

WLOGP
-1.22
MLOGP
-0.97
XLogP3
-1.22
Consensus LogP
-1.14
Log S (ESOL)
-4.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.75
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.31
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)
-10.34

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
9

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