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CAS 1116086-09-9 FMoc-Phe-Lys(Trt)-PAB-PNP molecular structure lightbox
CAS RN: 1116086-09-9

FMoc-Phe-Lys(Trt)-PAB-PNP

Product Availability

Available package options are listed below.

1 package records0 with current stock
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251229 5mg Out of stock 5-7 business days Inquiry
  • Product code: SSC-012233
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1116086-09-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

1116086-09-9 / [4-[[(2S)-1-amino-1-oxo-6-(tritylamino)hexan-2-yl]-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

Fmoc-Phe-Lys(Trt)-PAB-PNP | MFCD28898938 | [4-[[(2S)-1-amino-1-oxo-6-(tritylamino)hexan-2-yl]-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

Standard CAS: 1116086-09-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1116086-09-9
Multi CAS
Yes
Molecular Formula
C63H57N5O9
Molecular Weight
1028.200000
Exact Mass
1027.415628
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)N(C2=CC=C(C=C2)COC(=O)OC3=CC=C(C=C3)[N+](=O)[O-])[C@@H](CCCCNC(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6)C(=O)N)NC(=O)OCC7C8=CC=CC=C8C9=CC=CC=C79
InChI
InChI=1S/C63H57N5O9/c64-59(69)58(31-17-18-40-65-63(46-21-7-2-8-22-46,47-23-9-3-10-24-47)48-25-11-4-12-26-48)67(49-34-32-45(33-35-49)42-76-62(72)77-51-38-36-50(37-39-51)68(73)74)60(70)57(41-44-19-5-1-6-20-44)66-61(71)75-43-56-54-29-15-13-27-52(54)53-28-14-16-30-55(53)56/h1-16,19-30,32-39,56-58,65H,17-18,31,40-43H2,(H2,64,69)(H,66,71)/t57-,58-/m0/s1
InChIKey
LOGURWMJSNXIEZ-YQOHNZFASA-N
Synonyms
Fmoc-Phe-Lys(Trt)-PAB-PNP MFCD28898938 [4-[[(2S)-1-amino-1-oxo-6-(tritylamino)hexan-2-yl]-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate SCHEMBL29522093 C63H57N5O9

Computed Properties

Structural Parameters

Heavy atom count
77
Aromatic heavy atom count
48
Fraction Csp3
0.17
Rotatable bonds
22
H-bond acceptors
10
H-bond donors
3
Molar refractivity
294.02
TPSA
192.43

LogP / Solubility

WLOGP
11.4
MLOGP
10.13
XLogP3
11.9
Consensus LogP
11.14
Log S (ESOL)
-12.41
Class (ESOL)
Insoluble
Log S (Ali)
-16.22
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.44
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
Yes
Log Kp (skin permeation)
-0.9

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
8

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