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CAS 1116085-99-4 Phe-Lys(Trt)-PAB molecular structure lightbox
CAS RN: 1116085-99-4

Phe-Lys(Trt)-PAB

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251201 100mg Out of stock 8-10 business days Inquiry
  • Product code: SSC-012232
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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: 0.1g
  • Available purity: ≥95%
  • 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 1116085-99-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Hong Kong Inquiry

1116085-99-4 / (2S)-2-[N-[(2S)-2-amino-3-phenylpropanoyl]-4-(hydroxymethyl)anilino]-6-(tritylamino)hexanamide

Phe-Lys(Trt)-PAB | (2S)-2-[N-[(2S)-2-amino-3-phenylpropanoyl]-4-(hydroxymethyl)anilino]-6-(tritylamino)hexanamide | (S)-2-((S)-2-Amino-N-(4-(hydroxymethyl)phenyl)-3-phenylpropanamido)-6-(tritylamino)hexanamide

Standard CAS: 1116085-99-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1116085-99-4
Multi CAS
Yes
Molecular Formula
C41H44N4O3
Molecular Weight
640.800000
Exact Mass
640.341341
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)N(C2=CC=C(C=C2)CO)[C@@H](CCCCNC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)C(=O)N)N
InChI
InChI=1S/C41H44N4O3/c42-37(29-31-15-5-1-6-16-31)40(48)45(36-26-24-32(30-46)25-27-36)38(39(43)47)23-13-14-28-44-41(33-17-7-2-8-18-33,34-19-9-3-10-20-34)35-21-11-4-12-22-35/h1-12,15-22,24-27,37-38,44,46H,13-14,23,28-30,42H2,(H2,43,47)/t37-,38-/m0/s1
InChIKey
SWCZCKQSLIJFDP-UWXQCODUSA-N
Synonyms
Phe-Lys(Trt)-PAB (2S)-2-[N-[(2S)-2-amino-3-phenylpropanoyl]-4-(hydroxymethyl)anilino]-6-(tritylamino)hexanamide (S)-2-((S)-2-Amino-N-(4-(hydroxymethyl)phenyl)-3-phenylpropanamido)-6-(tritylamino)hexanamide MFCD28899328 (2S)-2-[(2S)-2-amino-N-[4-(hydroxymethyl)phenyl]-3-phenylpropanamido]-6-[(triphenylmethyl)amino]hexanamide

Computed Properties

Structural Parameters

Heavy atom count
48
Aromatic heavy atom count
30
Fraction Csp3
0.22
Rotatable bonds
16
H-bond acceptors
5
H-bond donors
4
Molar refractivity
192.02
TPSA
121.68

LogP / Solubility

WLOGP
5.69
MLOGP
5.06
XLogP3
5.8
Consensus LogP
5.52
Log S (ESOL)
-6.8
Class (ESOL)
Insoluble
Log S (Ali)
-8.92
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.47
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)
-2.59

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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