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CAS 71901-21-8 N-FORMYL-NLE-LEU-PHE-NLE-TYR-LYS molecular structure lightbox
CAS RN: 71901-21-8

N-FORMYL-NLE-LEU-PHE-NLE-TYR-LYS

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250616 5mg / 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS71901-21-8
  • Purity/Analytical Methods: >99.0%
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71901-21-8 / (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamidohexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid

Standard CAS: 71901-21-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
71901-21-8
Multi CAS
Yes
Molecular Formula
C43H65N7O9
Molecular Weight
824.000000
Exact Mass
823.484377
InChI
InChI=1S/C43H65N7O9/c1-5-7-16-32(45-27-51)38(53)48-35(24-28(3)4)40(55)50-36(25-29-14-10-9-11-15-29)41(56)46-33(17-8-6-2)39(54)49-37(26-30-19-21-31(52)22-20-30)42(57)47-34(43(58)59)18-12-13-23-44/h9-11,14-15,19-22,27-28,32-37,52H,5-8,12-13,16-18,23-26,44H2,1-4H3,(H,45,51)(H,46,56)(H,47,57)(H,48,53)(H,49,54)(H,50,55)(H,58,59)/t32-,33-,34-,35-,36-,37-/m0/s1
InChIKey
XZMLMTGOWVWIRV-DUGSHLAESA-N

Computed Properties

Structural Parameters

Heavy atom count
59
Aromatic heavy atom count
12
Fraction Csp3
0.56
Rotatable bonds
29
H-bond acceptors
9
H-bond donors
9
Molar refractivity
223.64
TPSA
258.15

LogP / Solubility

WLOGP
2.36
MLOGP
2.15
XLogP3
2.8
Consensus LogP
2.44
Log S (ESOL)
-4.67
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.45
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.07

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

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