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CAS 191936-91-1 H-TYR-GLY-ARG-LYS-LYS-ARG-ARG-GLN-ARG-ARG-ARG-OH molecular structure lightbox
CAS RN: 191936-91-1

H-TYR-GLY-ARG-LYS-LYS-ARG-ARG-GLN-ARG-ARG-ARG-OH

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251003 100mg In stock Shanghai, Guangdong, Hebei Inquiry
Batchno.20250219 25mg In stock Shanghai, Hebei Inquiry
Batchno.20250818 5mg In stock Shanghai, Shandong Inquiry
  • Product code: LINH920914
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191936-91-1 / (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

Standard CAS: 191936-91-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
191936-91-1
Multi CAS
No
Molecular Formula
C64H118N32O14
Molecular Weight
1559.800000
Exact Mass
1558.950527
SMILES
C1=CC(=CC=C1C[C@@H](C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N)O
InChI
InChI=1S/C64H118N32O14/c65-25-3-1-11-39(89-50(101)38(13-5-27-81-59(69)70)88-48(99)34-87-49(100)37(67)33-35-19-21-36(97)22-20-35)51(102)90-40(12-2-4-26-66)52(103)91-41(14-6-28-82-60(71)72)53(104)92-43(16-8-30-84-62(75)76)55(106)95-45(23-24-47(68)98)57(108)94-42(15-7-29-83-61(73)74)54(105)93-44(17-9-31-85-63(77)78)56(107)96-46(58(109)110)18-10-32-86-64(79)80/h19-22,37-46,97H,1-18,23-34,65-67H2,(H2,68,98)(H,87,100)(H,88,99)(H,89,101)(H,90,102)(H,91,103)(H,92,104)(H,93,105)(H,94,108)(H,95,106)(H,96,107)(H,109,110)(H4,69,70,81)(H4,71,72,82)(H4,73,74,83)(H4,75,76,84)(H4,77,78,85)(H4,79,80,86)/t37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1
InChIKey
RAVVEEJGALCVIN-AGVBWZICSA-N

Computed Properties

Structural Parameters

Heavy atom count
110
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
58
H-bond acceptors
22
H-bond donors
28
Molar refractivity
411.51
TPSA
856.08

LogP / Solubility

WLOGP
-11.33
MLOGP
-9.81
XLogP3
-13.5
Consensus LogP
-11.55
Log S (ESOL)
1.41
Class (ESOL)
Highly soluble
Log S (Ali)
-4.17
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)
-20.28

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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