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CAS 229030-05-1 R 892 molecular structure lightbox
CAS RN: 229030-05-1

R 892

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260627 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS229030-05-1
  • Purity/Analytical Methods: >99.0%
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229030-05-1 / (2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-2-methyl-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-methylpentanoic acid

Standard CAS: 229030-05-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
229030-05-1
Multi CAS
No
Molecular Formula
C58H83N13O12
Molecular Weight
1154.400000
Exact Mass
1153.628415
SMILES
CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@@H](CC1=CC2=CC=CC=C2C=C1)NC(=O)[C@H](CO)NC(=O)[C@](C)(CC3=CC=CC=C3)NC(=O)CNC(=O)[C@@H]4CCCN4C(=O)[C@@H]5CCCN5C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)C
InChI
InChI=1S/C58H83N13O12/c1-5-35(2)48(55(81)82)68-50(76)43(31-38-24-25-39-18-9-10-19-40(39)30-38)66-51(77)44(34-72)67-56(83)58(4,32-37-16-7-6-8-17-37)69-47(74)33-63-52(78)45-22-14-28-70(45)54(80)46-23-15-29-71(46)53(79)42(21-13-27-62-57(60)61)65-49(75)41(64-36(3)73)20-11-12-26-59/h6-10,16-19,24-25,30,35,41-46,48,72H,5,11-15,20-23,26-29,31-34,59H2,1-4H3,(H,63,78)(H,64,73)(H,65,75)(H,66,77)(H,67,83)(H,68,76)(H,69,74)(H,81,82)(H4,60,61,62)/t35-,41-,42-,43+,44-,45-,46-,48-,58-/m0/s1
InChIKey
STDZHNYUPODPLD-DDLDLQAOSA-N

Computed Properties

Structural Parameters

Heavy atom count
83
Aromatic heavy atom count
16
Fraction Csp3
0.53
Rotatable bonds
31
H-bond acceptors
13
H-bond donors
12
Molar refractivity
309.15
TPSA
392.27

LogP / Solubility

WLOGP
-0.65
MLOGP
-0.46
XLogP3
-1.1
Consensus LogP
-0.74
Log S (ESOL)
-4.68
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.55
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.34
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)
-10.22

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
9.5

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