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CAS 200959-48-4 AC-ARG-TYR-TYR-ARG-ILE-LYS-NH2 molecular structure lightbox
CAS RN: 200959-48-4

AC-ARG-TYR-TYR-ARG-ILE-LYS-NH2

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250416 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS200959-48-4
  • Purity/Analytical Methods: >99.0%
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200959-48-4 / (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-6-aminohexanamide

Standard CAS: 200959-48-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
200959-48-4
Multi CAS
No
Molecular Formula
C44H70N14O9
Molecular Weight
939.100000
Exact Mass
938.545020
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C
InChI
InChI=1S/C44H70N14O9/c1-4-25(2)36(42(67)54-31(37(46)62)9-5-6-20-45)58-39(64)33(11-8-22-52-44(49)50)55-40(65)34(23-27-12-16-29(60)17-13-27)57-41(66)35(24-28-14-18-30(61)19-15-28)56-38(63)32(53-26(3)59)10-7-21-51-43(47)48/h12-19,25,31-36,60-61H,4-11,20-24,45H2,1-3H3,(H2,46,62)(H,53,59)(H,54,67)(H,55,65)(H,56,63)(H,57,66)(H,58,64)(H4,47,48,51)(H4,49,50,52)/t25-,31-,32-,33-,34-,35-,36-/m0/s1
InChIKey
WBBBVZGQADABSU-RERZDIOCSA-N

Computed Properties

Structural Parameters

Heavy atom count
67
Aromatic heavy atom count
12
Fraction Csp3
0.52
Rotatable bonds
30
H-bond acceptors
12
H-bond donors
14
Molar refractivity
252.26
TPSA
412.97

LogP / Solubility

WLOGP
-2.42
MLOGP
-2.04
XLogP3
-1.6
Consensus LogP
-2.02
Log S (ESOL)
-2.29
Class (ESOL)
Moderately soluble
Log S (Ali)
-5.51
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.36
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)
-10.17

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
7.5

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