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CAS 229961-08-4 H-ARG-PRO-ARG-LEU-SER-HIS-LYS-GLY-PRO-MET-PRO-PHE-OH molecular structure lightbox
CAS RN: 229961-08-4

H-ARG-PRO-ARG-LEU-SER-HIS-LYS-GLY-PRO-MET-PRO-PHE-OH

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2 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260101 1mg Out of stock Inquiry
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  • Product code: starshine_CAS229961-08-4
  • Purity/Analytical Methods: >99.0%
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229961-08-4 / (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

Standard CAS: 229961-08-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
229961-08-4
Multi CAS
No
Molecular Formula
C64H103N21O14S
Molecular Weight
1422.700000
Exact Mass
1421.771408
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCSC)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CCCN=C(N)N)N
InChI
InChI=1S/C64H103N21O14S/c1-37(2)30-44(79-53(89)42(18-10-25-73-64(69)70)77-58(94)49-20-12-27-84(49)60(96)40(66)16-9-24-72-63(67)68)54(90)82-47(35-86)56(92)80-45(32-39-33-71-36-75-39)55(91)76-41(17-7-8-23-65)52(88)74-34-51(87)83-26-11-19-48(83)57(93)78-43(22-29-100-3)61(97)85-28-13-21-50(85)59(95)81-46(62(98)99)31-38-14-5-4-6-15-38/h4-6,14-15,33,36-37,40-50,86H,7-13,16-32,34-35,65-66H2,1-3H3,(H,71,75)(H,74,88)(H,76,91)(H,77,94)(H,78,93)(H,79,89)(H,80,92)(H,81,95)(H,82,90)(H,98,99)(H4,67,68,72)(H4,69,70,73)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
InChIKey
KIODTAJAFBDDGP-TZIGXLGFSA-N

Computed Properties

Structural Parameters

Heavy atom count
100
Aromatic heavy atom count
11
Fraction Csp3
0.64
Rotatable bonds
42
H-bond acceptors
19
H-bond donors
17
Molar refractivity
371.05
TPSA
560.78

LogP / Solubility

WLOGP
-4.88
MLOGP
-4.15
XLogP3
-5.6
Consensus LogP
-4.88
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-7.7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.9
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)
-14.87

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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